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ACROSORGANICS-ZINC02539263

 MMsINC code: MMs00014026
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-/m1/s1

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Potential Energy
Epot(MMFF94)=28.1311 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: 0.162943  Sterimol/B1: 2.26479  Sterimol/B2: 2.59763  Sterimol/B3: 3.96312
  Sterimol/B4: 5.66359  Sterimol/L: 11.5889 
 
 Surface and Volume Properties
  Accessible surface: 372.828  Positive charged surface: 259.352  Negative charged surface: 113.476  Volume: 168
  Hydrophobic surface: 240.805  Hydrophilic surface: 132.023
 
 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.