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PUBCHEM-ZINC05735885

 MMsINC code: MMs03365786
Type: Neutral
Formula: C15H20O4
SMILES:   O1C2C(C(=C)C1=O)C(O)C1(C(CCC1=O)C(C2)C)C
InChI:   InChI=1/C15H20O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7,9-10,12-13,17H,2,4-6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=97.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -1.87337  SlogP: 1.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336747  Sterimol/B1: 2.497  Sterimol/B2: 3.82331  Sterimol/B3: 4.78193
  Sterimol/B4: 7.26024  Sterimol/L: 10.8326 
 
 Surface and Volume Properties
  Accessible surface: 431.638  Positive charged surface: 271.17  Negative charged surface: 160.468  Volume: 250.125
  Hydrophobic surface: 251.097  Hydrophilic surface: 180.541
 
 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.