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ENAMINE-ZINC01732253

 MMsINC code: MMs01243705
Type: Neutral
Formula: C12H9ClO3
SMILES:   Clc1c2c(cccc2)c(OCC(O)=O)cc1
InChI:   InChI=1/C12H9ClO3/c13-10-5-6-11(16-7-12(14)15)9-4-2-1-3-8(9)10/h1-6H,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.654 g/mol  logS: -4.04327  SlogP: 2.9566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756918  Sterimol/B1: 2.37411  Sterimol/B2: 2.376  Sterimol/B3: 2.56059
  Sterimol/B4: 7.28248  Sterimol/L: 13.0229 
 
 Surface and Volume Properties
  Accessible surface: 425.584  Positive charged surface: 197.635  Negative charged surface: 216.878  Volume: 206.375
  Hydrophobic surface: 320.181  Hydrophilic surface: 105.403
 
 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


MMs01243706
ENAMINE-ZINC01732253