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KEYORGANICS-ZINC02557474

 MMsINC code: MMs02110651
Type: Ionized
Formula: C9H6ClO4-
SMILES:   Clc1ccc(OC(=O)CC(=O)[O-])cc1
InChI:   InChI=1/C9H7ClO4/c10-6-1-3-7(4-2-6)14-9(13)5-8(11)12/h1-4H,5H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.596 g/mol  logS: -2.60354  SlogP: 0.3854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464565  Sterimol/B1: 2.44717  Sterimol/B2: 2.6871  Sterimol/B3: 3.54449
  Sterimol/B4: 4.8969  Sterimol/L: 13.5686 
 
 Surface and Volume Properties
  Accessible surface: 391.985  Positive charged surface: 147.754  Negative charged surface: 244.23  Volume: 174.125
  Hydrophobic surface: 256.366  Hydrophilic surface: 135.619
 
 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:


MMs02110650
KEYORGANICS-ZINC02557474