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NCID-ZINC05341448

 MMsINC code: MMs02453749
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(CC3C(=C)C(O)C(O)CC3(C2)C)C(=C)C1=O
InChI:   InChI=1/C15H20O4/c1-7-9-4-10-8(2)13(17)11(16)5-15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11-,12+,13+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=129.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.76161  SlogP: 1.1822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267641  Sterimol/B1: 2.37097  Sterimol/B2: 2.57359  Sterimol/B3: 4.80775
  Sterimol/B4: 7.12789  Sterimol/L: 11.8495 
 
 Surface and Volume Properties
  Accessible surface: 433.063  Positive charged surface: 270.933  Negative charged surface: 162.13  Volume: 248.125
  Hydrophobic surface: 215.641  Hydrophilic surface: 217.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.