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CHEMBRIDGE-ZINC02656562

 MMsINC code: MMs00712876
Type: Ionized
Formula: C11H12ClO4-
SMILES:   Clc1cc(cc(OC)c1OC(C)C)C(=O)[O-]
InChI:   InChI=1/C11H13ClO4/c1-6(2)16-10-8(12)4-7(11(13)14)5-9(10)15-3/h4-6H,1-3H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.666 g/mol  logS: -3.1042  SlogP: 1.4993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664421  Sterimol/B1: 2.27517  Sterimol/B2: 3.77705  Sterimol/B3: 3.85077
  Sterimol/B4: 6.81566  Sterimol/L: 12.0446 
 
 Surface and Volume Properties
  Accessible surface: 436.707  Positive charged surface: 242.729  Negative charged surface: 193.978  Volume: 217.25
  Hydrophobic surface: 303.782  Hydrophilic surface: 132.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00712875
CHEMBRIDGE-ZINC02656562