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MAYBRIDGE-ZINC00097104

 MMsINC code: MMs02131133
Type: Neutral
Formula: C18H11ClN2O3
SMILES:   Clc1ccccc1-c1noc(C)c1C=1OC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C18H11ClN2O3/c1-10-15(16(21-24-10)11-6-2-4-8-13(11)19)17-20-14-9-5-3-7-12(14)18(22)23-17/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.75 g/mol  logS: -6.60437  SlogP: 4.55212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175384  Sterimol/B1: 2.30091  Sterimol/B2: 3.89591  Sterimol/B3: 4.51256
  Sterimol/B4: 9.34339  Sterimol/L: 13.1992 
 
 Surface and Volume Properties
  Accessible surface: 549.462  Positive charged surface: 242.271  Negative charged surface: 307.19  Volume: 292.875
  Hydrophobic surface: 471.342  Hydrophilic surface: 78.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.