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PUBCHEM-ZINC06091734

 MMsINC code: MMs03537776
Type: Neutral
Formula: C7H6ClNO3
SMILES:   Clc1ccc(C(O)=O)c(N)c1O
InChI:   InChI=1/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.582 g/mol  logS: -1.4475  SlogP: 1.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817785  Sterimol/B1: 2.097  Sterimol/B2: 2.24097  Sterimol/B3: 2.86647
  Sterimol/B4: 5.67456  Sterimol/L: 11.0077 
 
 Surface and Volume Properties
  Accessible surface: 335.577  Positive charged surface: 174.514  Negative charged surface: 161.064  Volume: 147.5
  Hydrophobic surface: 162.384  Hydrophilic surface: 173.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03537777
PUBCHEM-ZINC06091734