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PUBCHEM-ZINC06037367

 MMsINC code: MMs03507401
Type: Neutral
Formula: C15H20O3
SMILES:   O=C1C23C(CCC2(C=C(C(O)=O)C3C)C)C(C1)C
InChI:   InChI=1/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)/t8-,9-,11-,14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=199.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.88522  SlogP: 2.6587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411481  Sterimol/B1: 2.57125  Sterimol/B2: 2.69242  Sterimol/B3: 5.53564
  Sterimol/B4: 6.51514  Sterimol/L: 10.6583 
 
 Surface and Volume Properties
  Accessible surface: 423.937  Positive charged surface: 271.27  Negative charged surface: 152.667  Volume: 242.5
  Hydrophobic surface: 252.588  Hydrophilic surface: 171.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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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Ions/Tautomers related molecules


MMs03507402
PUBCHEM-ZINC06037367