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PUBCHEM-ZINC05379159

 MMsINC code: MMs03251857
Type: Ionized
Formula: C11H13O3-
SMILES:   O(C)c1cc(C)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C11H14O3/c1-8-7-10(14-2)5-3-9(8)4-6-11(12)13/h3,5,7H,4,6H2,1-2H3,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.222 g/mol  logS: -2.08242  SlogP: 0.68609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636427  Sterimol/B1: 2.35676  Sterimol/B2: 2.83695  Sterimol/B3: 3.28746
  Sterimol/B4: 6.07567  Sterimol/L: 13.6829 
 
 Surface and Volume Properties
  Accessible surface: 407.243  Positive charged surface: 252.169  Negative charged surface: 155.075  Volume: 194.875
  Hydrophobic surface: 301.198  Hydrophilic surface: 106.045
 
 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:


MMs03251856
PUBCHEM-ZINC05379159