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PUBCHEM-ZINC03757136

 MMsINC code: MMs03071699
Type: Ionized
Formula: C18H13ClNO3-
SMILES:   Clc1cc2c(nc(cc2C(=O)[O-])-c2cc(ccc2OC)C)cc1
InChI:   InChI=1/C18H14ClNO3/c1-10-3-6-17(23-2)14(7-10)16-9-13(18(21)22)12-8-11(19)4-5-15(12)20-16/h3-9H,1-2H3,(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.759 g/mol  logS: -5.85704  SlogP: 3.23572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104721  Sterimol/B1: 2.36104  Sterimol/B2: 3.91505  Sterimol/B3: 5.14518
  Sterimol/B4: 6.98742  Sterimol/L: 15.5786 
 
 Surface and Volume Properties
  Accessible surface: 548.199  Positive charged surface: 267.523  Negative charged surface: 273.524  Volume: 296
  Hydrophobic surface: 444.937  Hydrophilic surface: 103.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03071698
PUBCHEM-ZINC03757136