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PUBCHEM-ZINC00966675

 MMsINC code: MMs02745910
Type: Neutral
Formula: C7H6ClNO3
SMILES:   Clc1ccc(OCC(O)=O)nc1
InChI:   InChI=1/C7H6ClNO3/c8-5-1-2-6(9-3-5)12-4-7(10)11/h1-3H,4H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.582 g/mol  logS: -1.21851  SlogP: 1.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111927  Sterimol/B1: 2.37359  Sterimol/B2: 2.37652  Sterimol/B3: 2.90813
  Sterimol/B4: 4.81877  Sterimol/L: 13.2206 
 
 Surface and Volume Properties
  Accessible surface: 361.553  Positive charged surface: 191.793  Negative charged surface: 169.761  Volume: 152.5
  Hydrophobic surface: 237.306  Hydrophilic surface: 124.247
 
 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


MMs02745911
PUBCHEM-ZINC00966675