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


PUBCHEM-ZINC06580569

 MMsINC code: MMs03807127
Type: Neutral
Formula: C27H29NO3
SMILES:   OC1Cc2c(cccc2)C1NC(=O)C(Cc1ccccc1)CC(O)Cc1ccccc1
InChI:   InChI=1/C27H29NO3/c29-23(16-20-11-5-2-6-12-20)17-22(15-19-9-3-1-4-10-19)27(31)28-26-24-14-8-7-13-21(24)18-25(26)30/h1-14,22-23,25-26,29-30H,15-18H2,(H,28,31)/t22-,23+,25+,26-/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)=112.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.533 g/mol  logS: -4.92679  SlogP: 3.70891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585484  Sterimol/B1: 2.495  Sterimol/B2: 3.45274  Sterimol/B3: 3.53624
  Sterimol/B4: 9.39674  Sterimol/L: 18.1385 
 
 Surface and Volume Properties
  Accessible surface: 667.84  Positive charged surface: 400.768  Negative charged surface: 267.073  Volume: 423.25
  Hydrophobic surface: 567.164  Hydrophilic surface: 100.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.