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NCID-ZINC05495927

 MMsINC code: MMs02467381
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)=84.4993 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: 0.279802  Sterimol/B1: 2.26971  Sterimol/B2: 2.87076  Sterimol/B3: 5.4729
  Sterimol/B4: 6.17549  Sterimol/L: 11.9234 
 
 Surface and Volume Properties
  Accessible surface: 450.829  Positive charged surface: 317.329  Negative charged surface: 133.5  Volume: 252.75
  Hydrophobic surface: 292.568  Hydrophilic surface: 158.261
 
 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.