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IBS-ZINC04102465

 MMsINC code: MMs01880831
Type: Neutral
Formula: C14H9ClN2O3
SMILES:   Clc1cc(O)c(cc1)-c1n[nH]cc1C(=O)c1occc1
InChI:   InChI=1/C14H9ClN2O3/c15-8-3-4-9(11(18)6-8)13-10(7-16-17-13)14(19)12-2-1-5-20-12/h1-7,18H,(H,16,17)

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Potential Energy
Epot(MMFF94)=68.8543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.69 g/mol  logS: -4.41282  SlogP: 3.2597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434166  Sterimol/B1: 2.72479  Sterimol/B2: 3.25816  Sterimol/B3: 3.37108
  Sterimol/B4: 6.74307  Sterimol/L: 14.6175 
 
 Surface and Volume Properties
  Accessible surface: 485.141  Positive charged surface: 222.125  Negative charged surface: 263.016  Volume: 245.625
  Hydrophobic surface: 338.192  Hydrophilic surface: 146.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.