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PUBCHEM-ZINC06030771

 MMsINC code: MMs03503278
Type: Neutral
Formula: C15H20O4
SMILES:   O1C23C4(OC4C(C2)(C)C)C(CCC3=C(CO)C1=O)C
InChI:   InChI=1/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12+,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=64.6814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.35348  SlogP: 1.5683  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211219  Sterimol/B1: 2.40505  Sterimol/B2: 2.83175  Sterimol/B3: 4.45073
  Sterimol/B4: 8.01745  Sterimol/L: 12.0285 
 
 Surface and Volume Properties
  Accessible surface: 456.21  Positive charged surface: 315.684  Negative charged surface: 140.526  Volume: 254.375
  Hydrophobic surface: 282.598  Hydrophilic surface: 173.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.