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NCID-ZINC05808188

 MMsINC code: MMs02498230
Type: Neutral
Formula: C9H16O2
SMILES:   OC1(CCCCC1O)\C=C\C
InChI:   InChI=1/C9H16O2/c1-2-6-9(11)7-4-3-5-8(9)10/h2,6,8,10-11H,3-5,7H2,1H3/b6-2+/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=34.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -0.96801  SlogP: 1.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163885  Sterimol/B1: 3.1476  Sterimol/B2: 3.40568  Sterimol/B3: 3.61931
  Sterimol/B4: 3.83667  Sterimol/L: 11.4379 
 
 Surface and Volume Properties
  Accessible surface: 358.156  Positive charged surface: 268.811  Negative charged surface: 89.3451  Volume: 168.5
  Hydrophobic surface: 280.699  Hydrophilic surface: 77.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.