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PUBCHEM-ZINC04654848

 MMsINC code: MMs03147405
Type: Neutral
Formula: C15H22O3
SMILES:   O1C2(\C=C\C(=C\C=O)\C)C(CC(O)CC12C)(C)C
InChI:   InChI=1/C15H22O3/c1-11(6-8-16)5-7-15-13(2,3)9-12(17)10-14(15,4)18-15/h5-8,12,17H,9-10H2,1-4H3/b7-5+,11-6-/t12-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.3686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -2.53897  SlogP: 2.3964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192074  Sterimol/B1: 2.33667  Sterimol/B2: 3.96386  Sterimol/B3: 5.5302
  Sterimol/B4: 5.54204  Sterimol/L: 13.5323 
 
 Surface and Volume Properties
  Accessible surface: 479.863  Positive charged surface: 307.848  Negative charged surface: 172.014  Volume: 260.125
  Hydrophobic surface: 319.572  Hydrophilic surface: 160.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.