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NCID-ZINC04962456

 MMsINC code: MMs02419169
Type: Neutral
Formula: C8H14O
SMILES:   OC1CCCCCC=C1
InChI:   InChI=1/C8H14O/c9-8-6-4-2-1-3-5-7-8/h4,6,8-9H,1-3,5,7H2/b6-4-/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=44.7323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.67201  SlogP: 1.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373433  Sterimol/B1: 2.44874  Sterimol/B2: 2.86002  Sterimol/B3: 3.43517
  Sterimol/B4: 5.03569  Sterimol/L: 8.68399 
 
 Surface and Volume Properties
  Accessible surface: 309.523  Positive charged surface: 229.544  Negative charged surface: 79.979  Volume: 139.25
  Hydrophobic surface: 240.505  Hydrophilic surface: 69.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.