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ACROSORGANICS-ZINC04283691

 MMsINC code: MMs00017908
Type: Neutral
Formula: C9H16O
SMILES:   OC\C(=C\C(CC=C)C)\C
InChI:   InChI=1/C9H16O/c1-4-5-8(2)6-9(3)7-10/h4,6,8,10H,1,5,7H2,2-3H3/b9-6+/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.93986  SlogP: 2.1372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147769  Sterimol/B1: 2.1274  Sterimol/B2: 3.42839  Sterimol/B3: 3.96062
  Sterimol/B4: 4.80557  Sterimol/L: 11.7506 
 
 Surface and Volume Properties
  Accessible surface: 377.942  Positive charged surface: 266.972  Negative charged surface: 110.97  Volume: 169.75
  Hydrophobic surface: 248.828  Hydrophilic surface: 129.114
 
 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.