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PUBCHEM-ZINC04102246

 MMsINC code: MMs03091751
Type: Neutral
Formula: C19H24O4
SMILES:   O1C23C(C(CCC2)(C)C1=O)C(C12CC(C(C1)CCC23)=C)C(O)=O
InChI:   InChI=1/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1

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Potential Energy
Epot(MMFF94)=95.1064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.397 g/mol  logS: -3.47912  SlogP: 3.1654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207775  Sterimol/B1: 3.60252  Sterimol/B2: 4.06931  Sterimol/B3: 4.64741
  Sterimol/B4: 6.14976  Sterimol/L: 12.9606 
 
 Surface and Volume Properties
  Accessible surface: 489.78  Positive charged surface: 322.92  Negative charged surface: 166.86  Volume: 299.625
  Hydrophobic surface: 329.926  Hydrophilic surface: 159.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs03091752
PUBCHEM-ZINC04102246