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NCID-ZINC05757746

 MMsINC code: MMs02494183
Type: Neutral
Formula: C15H20O3
SMILES:   O1C2C(=C(CCC=C(C)C)C1=O)C(O)C=C(C2)C
InChI:   InChI=1/C15H20O3/c1-9(2)5-4-6-11-14-12(16)7-10(3)8-13(14)18-15(11)17/h5,7,12-13,16H,4,6,8H2,1-3H3/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=30.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -3.19821  SlogP: 2.6657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113227  Sterimol/B1: 2.50942  Sterimol/B2: 3.39239  Sterimol/B3: 5.00089
  Sterimol/B4: 5.73512  Sterimol/L: 14.6723 
 
 Surface and Volume Properties
  Accessible surface: 492.683  Positive charged surface: 335.164  Negative charged surface: 157.519  Volume: 255.375
  Hydrophobic surface: 366.493  Hydrophilic surface: 126.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.