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PUBCHEM-ZINC02014286

 MMsINC code: MMs02851005
Type: Neutral
Formula: C9H6ClNO3
SMILES:   Clc1cc2N(C(=O)C)C(Oc2cc1)=O
InChI:   InChI=1/C9H6ClNO3/c1-5(12)11-7-4-6(10)2-3-8(7)14-9(11)13/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.604 g/mol  logS: -3.18533  SlogP: 2.2053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120541  Sterimol/B1: 2.3746  Sterimol/B2: 2.37551  Sterimol/B3: 4.23459
  Sterimol/B4: 4.26292  Sterimol/L: 11.2318 
 
 Surface and Volume Properties
  Accessible surface: 360.701  Positive charged surface: 159.453  Negative charged surface: 201.249  Volume: 172.25
  Hydrophobic surface: 265.951  Hydrophilic surface: 94.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.