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ACROSORGANICS-ZINC00152811

 MMsINC code: MMs00004665
Type: Neutral
Formula: C7H6ClNO2
SMILES:   Clc1cc(N)c(cc1)C(O)=O
InChI:   InChI=1/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.583 g/mol  logS: -1.80945  SlogP: 1.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000691889  Sterimol/B1: 2.1039  Sterimol/B2: 2.11503  Sterimol/B3: 2.42554
  Sterimol/B4: 5.78366  Sterimol/L: 10.9875 
 
 Surface and Volume Properties
  Accessible surface: 326.36  Positive charged surface: 159.494  Negative charged surface: 166.866  Volume: 144.125
  Hydrophobic surface: 188.893  Hydrophilic surface: 137.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00004666
ACROSORGANICS-ZINC00152811