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CHEMDIV-ZINC06751719

 MMsINC code: MMs01014792
Type: Neutral
Formula: C11H8ClNO3
SMILES:   Clc1c2cc(n3CCOc(c23)cc1)C(O)=O
InChI:   InChI=1/C11H8ClNO3/c12-7-1-2-9-10-6(7)5-8(11(14)15)13(10)3-4-16-9/h1-2,5H,3-4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.642 g/mol  logS: -2.62462  SlogP: 2.6517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308367  Sterimol/B1: 2.60387  Sterimol/B2: 3.01522  Sterimol/B3: 4.23396
  Sterimol/B4: 6.04786  Sterimol/L: 11.6581 
 
 Surface and Volume Properties
  Accessible surface: 397.097  Positive charged surface: 211.195  Negative charged surface: 180.31  Volume: 197.25
  Hydrophobic surface: 286.268  Hydrophilic surface: 110.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01014793
CHEMDIV-ZINC06751719