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IBS-ZINC02294759

 MMsINC code: MMs01825954
Type: Neutral
Formula: C10H16O
SMILES:   O=C/1CCCC\C\1=C\C(C)C
InChI:   InChI=1/C10H16O/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8H,3-6H2,1-2H3/b9-7-

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Potential Energy
Epot(MMFF94)=23.9383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.41822  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169697  Sterimol/B1: 2.22561  Sterimol/B2: 3.61043  Sterimol/B3: 4.1665
  Sterimol/B4: 4.89491  Sterimol/L: 10.8056 
 
 Surface and Volume Properties
  Accessible surface: 368.021  Positive charged surface: 264.923  Negative charged surface: 103.098  Volume: 173.25
  Hydrophobic surface: 294.839  Hydrophilic surface: 73.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.