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PUBCHEM-ZINC02004192

 MMsINC code: MMs02845149
Type: Neutral
Formula: C14H22O3
SMILES:   O1CC(\C=C\CCCCCC(O)C)=C(C)C1=O
InChI:   InChI=1/C14H22O3/c1-11(15)8-6-4-3-5-7-9-13-10-17-14(16)12(13)2/h7,9,11,15H,3-6,8,10H2,1-2H3/b9-7+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=15.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.327 g/mol  logS: -3.2532  SlogP: 2.7472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034655  Sterimol/B1: 1.969  Sterimol/B2: 2.95492  Sterimol/B3: 3.96267
  Sterimol/B4: 5.6179  Sterimol/L: 18.2414 
 
 Surface and Volume Properties
  Accessible surface: 524.734  Positive charged surface: 366.747  Negative charged surface: 157.988  Volume: 257.5
  Hydrophobic surface: 371.327  Hydrophilic surface: 153.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.