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PUBCHEM-ZINC06168692

 MMsINC code: MMs03577164
Type: Ionized
Formula: C13H15O2-
SMILES:   O=C([O-])C\C(=C/c1ccc(cc1)CC)\C
InChI:   InChI=1/C13H16O2/c1-3-11-4-6-12(7-5-11)8-10(2)9-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)/p-1/b10-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.261 g/mol  logS: -3.63546  SlogP: 1.79227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820753  Sterimol/B1: 2.50902  Sterimol/B2: 3.62833  Sterimol/B3: 3.9873
  Sterimol/B4: 4.88892  Sterimol/L: 13.1083 
 
 Surface and Volume Properties
  Accessible surface: 440.019  Positive charged surface: 259.154  Negative charged surface: 180.865  Volume: 216.375
  Hydrophobic surface: 336.587  Hydrophilic surface: 103.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03577163
PUBCHEM-ZINC06168692