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NCID-ZINC01711281

 MMsINC code: MMs02338350
Type: Neutral
Formula: C14H18O3
SMILES:   O(C(=O)C=C(C)C)C1CC(=O)C(CC=C)=C1C
InChI:   InChI=1/C14H18O3/c1-5-6-11-10(4)13(8-12(11)15)17-14(16)7-9(2)3/h5,7,13H,1,6,8H2,2-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=39.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -3.05526  SlogP: 2.7298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10475  Sterimol/B1: 2.3061  Sterimol/B2: 3.2178  Sterimol/B3: 4.67392
  Sterimol/B4: 5.80209  Sterimol/L: 15.1943 
 
 Surface and Volume Properties
  Accessible surface: 497.497  Positive charged surface: 313.871  Negative charged surface: 183.626  Volume: 245.25
  Hydrophobic surface: 382.524  Hydrophilic surface: 114.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.