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


IFLAB-ZINC04339635

 MMsINC code: MMs02043879
Type: Neutral
Formula: C24H25NO5
SMILES:   O\1c2c(ccc(O)c2CN2CCCCC2C)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H25NO5/c1-15-5-3-4-12-25(15)14-19-20(26)11-10-18-22(27)21(30-23(18)19)13-16-6-8-17(9-7-16)24(28)29-2/h6-11,13,15,26H,3-5,12,14H2,1-2H3/b21-13-/t15-/m0/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)=114.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.52108  SlogP: 4.4358  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111928  Sterimol/B1: 2.43221  Sterimol/B2: 2.94091  Sterimol/B3: 5.60004
  Sterimol/B4: 10.117  Sterimol/L: 15.6703 
 
 Surface and Volume Properties
  Accessible surface: 659.499  Positive charged surface: 445.859  Negative charged surface: 213.64  Volume: 390.875
  Hydrophobic surface: 515.572  Hydrophilic surface: 143.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   

Ions/Tautomers related molecules


MMs02043880
IFLAB-ZINC04339635