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NCID-ZINC03895120

 MMsINC code: MMs02381862
Type: Neutral
Formula: C15H20O3
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3=C)C)C(=C)C1=O
InChI:   InChI=1/C15H20O3/c1-9-5-4-6-14(3)8-12-11(7-15(9,14)17)10(2)13(16)18-12/h11-12,17H,1-2,4-8H2,3H3/t11-,12+,14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=86.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.29136  SlogP: 2.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174059  Sterimol/B1: 1.969  Sterimol/B2: 3.43735  Sterimol/B3: 5.2212
  Sterimol/B4: 5.49002  Sterimol/L: 12.4323 
 
 Surface and Volume Properties
  Accessible surface: 429.749  Positive charged surface: 265.745  Negative charged surface: 164.004  Volume: 244
  Hydrophobic surface: 252.424  Hydrophilic surface: 177.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.