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PUBCHEM-ZINC05159004

 MMsINC code: MMs03215003
Type: Ionized
Formula: C14H15O3-
SMILES:   Oc1ccc(cc1CC=C(C)C)\C=C\C(=O)[O-]
InChI:   InChI=1/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/p-1/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.271 g/mol  logS: -3.57756  SlogP: 1.66397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801516  Sterimol/B1: 2.60889  Sterimol/B2: 3.95761  Sterimol/B3: 4.20324
  Sterimol/B4: 4.52833  Sterimol/L: 15.3261 
 
 Surface and Volume Properties
  Accessible surface: 477.38  Positive charged surface: 259.349  Negative charged surface: 218.031  Volume: 236.5
  Hydrophobic surface: 330.605  Hydrophilic surface: 146.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03215002
PUBCHEM-ZINC05159004