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PUBCHEM-ZINC06441867

 MMsINC code: MMs03731672
Type: Ionized
Formula: C15H19O4-
SMILES:   O1CC(=O)C(C2CC(/C(=C\C(=O)[O-])/C)=C(CC12)C)C
InChI:   InChI=1/C15H20O4/c1-8-4-14-12(10(3)13(16)7-19-14)6-11(8)9(2)5-15(17)18/h5,10,12,14H,4,6-7H2,1-3H3,(H,17,18)/p-1/b9-5+/t10-,12+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.313 g/mol  logS: -2.22439  SlogP: 1.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20448  Sterimol/B1: 2.01631  Sterimol/B2: 2.49854  Sterimol/B3: 4.80359
  Sterimol/B4: 7.01842  Sterimol/L: 12.5118 
 
 Surface and Volume Properties
  Accessible surface: 485.847  Positive charged surface: 322.56  Negative charged surface: 163.287  Volume: 258.25
  Hydrophobic surface: 330.057  Hydrophilic surface: 155.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03731671
PUBCHEM-ZINC06441867