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PUBCHEM-ZINC02584126

 MMsINC code: MMs02904505
Type: Ionized
Formula: C10H10ClO3-
SMILES:   Clc1cc(C(=O)[O-])c(OC(C)C)cc1
InChI:   InChI=1/C10H11ClO3/c1-6(2)14-9-4-3-7(11)5-8(9)10(12)13/h3-6H,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.64 g/mol  logS: -3.05382  SlogP: 1.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100445  Sterimol/B1: 2.27408  Sterimol/B2: 2.40739  Sterimol/B3: 3.59926
  Sterimol/B4: 6.32064  Sterimol/L: 12.1527 
 
 Surface and Volume Properties
  Accessible surface: 395.665  Positive charged surface: 178.168  Negative charged surface: 217.497  Volume: 190.125
  Hydrophobic surface: 279.573  Hydrophilic surface: 116.092
 
 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:


MMs02904504
PUBCHEM-ZINC02584126