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PUBCHEM-ZINC05157649

 MMsINC code: MMs03214056
Type: Neutral
Formula: C17H28O3
SMILES:   O1C(=O)/C(/CC1CO)=C/CCCCCCCCCC=C
InChI:   InChI=1/C17H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-16(14-18)20-17(15)19/h2,12,16,18H,1,3-11,13-14H2/b15-12+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=32.4917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.408 g/mol  logS: -5.46275  SlogP: 3.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273455  Sterimol/B1: 3.25403  Sterimol/B2: 3.46417  Sterimol/B3: 4.32561
  Sterimol/B4: 4.44034  Sterimol/L: 21.5065 
 
 Surface and Volume Properties
  Accessible surface: 629.321  Positive charged surface: 458.316  Negative charged surface: 171.005  Volume: 307.5
  Hydrophobic surface: 445.038  Hydrophilic surface: 184.283
 
 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.