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NCID-ZINC05339839

 MMsINC code: MMs02452691
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7-

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Potential Energy
Epot(MMFF94)=40.7489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.59727  SlogP: 2.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982965  Sterimol/B1: 2.48764  Sterimol/B2: 3.75583  Sterimol/B3: 4.14506
  Sterimol/B4: 4.97172  Sterimol/L: 11.6127 
 
 Surface and Volume Properties
  Accessible surface: 394.129  Positive charged surface: 260.511  Negative charged surface: 133.618  Volume: 185.75
  Hydrophobic surface: 305.088  Hydrophilic surface: 89.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.