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OAKWOOD-ZINC02521394

 MMsINC code: MMs02544213
Type: Ionized
Formula: C13H10ClO4-
SMILES:   Clc1cccc(C)c1OCc1oc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H11ClO4/c1-8-3-2-4-10(14)12(8)17-7-9-5-6-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.672 g/mol  logS: -4.23226  SlogP: 2.45032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464007  Sterimol/B1: 2.30726  Sterimol/B2: 2.39449  Sterimol/B3: 3.74052
  Sterimol/B4: 7.1903  Sterimol/L: 14.7311 
 
 Surface and Volume Properties
  Accessible surface: 469.195  Positive charged surface: 203.337  Negative charged surface: 265.858  Volume: 233
  Hydrophobic surface: 356.547  Hydrophilic surface: 112.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02544212
OAKWOOD-ZINC02521394