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PUBCHEM-ZINC06030675

 MMsINC code: MMs03503181
Type: Neutral
Formula: C20H28O3
SMILES:   OC12C(CC3(C(CC=C1C=O)C(CC3)C(C)=C)C)C(CC2=O)C
InChI:   InChI=1/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5+/t13-,15-,16+,17-,19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=411.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.441 g/mol  logS: -5.63489  SlogP: 3.4703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189464  Sterimol/B1: 2.42315  Sterimol/B2: 3.51983  Sterimol/B3: 3.77294
  Sterimol/B4: 6.52827  Sterimol/L: 12.8685 
 
 Surface and Volume Properties
  Accessible surface: 488.633  Positive charged surface: 318.433  Negative charged surface: 170.2  Volume: 310.25
  Hydrophobic surface: 315.149  Hydrophilic surface: 173.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.