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ENAMINE-ZINC00155444

 MMsINC code: MMs01225798
Type: Neutral
Formula: C9H9ClO3
SMILES:   Clc1ccc(OC(C(O)=O)C)cc1
InChI:   InChI=1/C9H9ClO3/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H,11,12)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.621 g/mol  logS: -2.4926  SlogP: 2.1919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819416  Sterimol/B1: 2.33675  Sterimol/B2: 2.76117  Sterimol/B3: 3.78601
  Sterimol/B4: 4.86357  Sterimol/L: 13.0502 
 
 Surface and Volume Properties
  Accessible surface: 391.296  Positive charged surface: 186.618  Negative charged surface: 204.678  Volume: 174.5
  Hydrophobic surface: 269.836  Hydrophilic surface: 121.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01225799
ENAMINE-ZINC00155444