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NCID-ZINC01609510

 MMsINC code: MMs02260646
Type: Neutral
Formula: C8H16O
SMILES:   OC(\C=C\C)CCCC
InChI:   InChI=1/C8H16O/c1-3-5-7-8(9)6-4-2/h4,6,8-9H,3,5,7H2,1-2H3/b6-4+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=8.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.215 g/mol  logS: -1.77405  SlogP: 2.1136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062224  Sterimol/B1: 2.88694  Sterimol/B2: 3.14767  Sterimol/B3: 3.32266
  Sterimol/B4: 3.41703  Sterimol/L: 13.0484 
 
 Surface and Volume Properties
  Accessible surface: 366.12  Positive charged surface: 266.443  Negative charged surface: 99.6771  Volume: 156.5
  Hydrophobic surface: 284.539  Hydrophilic surface: 81.581
 
 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.