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PUBCHEM-ZINC06031110

 MMsINC code: MMs03503640
Type: Ionized
Formula: C15H21O2-
SMILES:   O=C([O-])C(=C)C1C2C(CCC(=C2)C)C(CC1)C
InChI:   InChI=1/C15H22O2/c1-9-4-6-12-10(2)5-7-13(14(12)8-9)11(3)15(16)17/h8,10,12-14H,3-7H2,1-2H3,(H,16,17)/p-1/t10-,12-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.331 g/mol  logS: -4.47421  SlogP: 2.3111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242111  Sterimol/B1: 2.40196  Sterimol/B2: 2.47833  Sterimol/B3: 4.42527
  Sterimol/B4: 8.97372  Sterimol/L: 11.1938 
 
 Surface and Volume Properties
  Accessible surface: 446.844  Positive charged surface: 293.86  Negative charged surface: 152.984  Volume: 251
  Hydrophobic surface: 319.707  Hydrophilic surface: 127.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03503639
PUBCHEM-ZINC06031110