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PUBCHEM-ZINC03750747

 MMsINC code: MMs03069979
Type: Ionized
Formula: C11H13O3-
SMILES:   O(C)c1c(cc(cc1C)CC(=O)[O-])C
InChI:   InChI=1/C11H14O3/c1-7-4-9(6-10(12)13)5-8(2)11(7)14-3/h4-5H,6H2,1-3H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -2.04752  SlogP: 0.60441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908784  Sterimol/B1: 2.2673  Sterimol/B2: 2.34729  Sterimol/B3: 3.26328
  Sterimol/B4: 7.35056  Sterimol/L: 11.8719 
 
 Surface and Volume Properties
  Accessible surface: 403.226  Positive charged surface: 248.018  Negative charged surface: 155.208  Volume: 194
  Hydrophobic surface: 308.283  Hydrophilic surface: 94.943
 
 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:


MMs03069978
PUBCHEM-ZINC03750747