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ACROSORGANICS-ZINC02037591

 MMsINC code: MMs00012590
Type: Neutral
Formula: C6H12O
SMILES:   OC(CCC)C=C
InChI:   InChI=1/C6H12O/c1-3-5-6(7)4-2/h4,6-7H,2-3,5H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=7.48917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.92843  SlogP: 1.3334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109207  Sterimol/B1: 2.55368  Sterimol/B2: 3.05938  Sterimol/B3: 3.45916
  Sterimol/B4: 3.51867  Sterimol/L: 10.6991 
 
 Surface and Volume Properties
  Accessible surface: 299.98  Positive charged surface: 204.532  Negative charged surface: 95.4485  Volume: 122.875
  Hydrophobic surface: 193.362  Hydrophilic surface: 106.618
 
 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.