logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


AURORAFEINCHEMIE-ZINC04084410

 MMsINC code: MMs00467774
Type: Ionized
Formula: C27H38NO3+
SMILES:   O1C2C(CC=3C(C2)(CCCC=3C)C)C(C[NH+]2CCC(O)(CC2)Cc2ccccc2)C1=O
InChI:   InChI=1/C27H37NO3/c1-19-7-6-10-26(2)17-24-21(15-23(19)26)22(25(29)31-24)18-28-13-11-27(30,12-14-28)16-20-8-4-3-5-9-20/h3-5,8-9,21-22,24,30H,6-7,10-18H2,1-2H3/p+1/t21-,22-,24-,26-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=63.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.605 g/mol  logS: -4.75776  SlogP: 3.09717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575938  Sterimol/B1: 2.3492  Sterimol/B2: 2.40815  Sterimol/B3: 5.39517
  Sterimol/B4: 7.40718  Sterimol/L: 20.6861 
 
 Surface and Volume Properties
  Accessible surface: 706.685  Positive charged surface: 515.225  Negative charged surface: 191.46  Volume: 438.375
  Hydrophobic surface: 611.327  Hydrophilic surface: 95.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00467773
AURORAFEINCHEMIE-ZINC04084410