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PUBCHEM-ZINC06091077

 MMsINC code: MMs03537046
Type: Neutral
Formula: C7H6ClNO3
SMILES:   Clc1cc(C(=O)N)c(O)cc1O
InChI:   InChI=1/C7H6ClNO3/c8-4-1-3(7(9)12)5(10)2-6(4)11/h1-2,10-11H,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.582 g/mol  logS: -1.64739  SlogP: 0.8501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135022  Sterimol/B1: 2.097  Sterimol/B2: 2.26991  Sterimol/B3: 3.78445
  Sterimol/B4: 5.42864  Sterimol/L: 10.4164 
 
 Surface and Volume Properties
  Accessible surface: 337.242  Positive charged surface: 170.932  Negative charged surface: 166.31  Volume: 148.125
  Hydrophobic surface: 152.449  Hydrophilic surface: 184.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.