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NCID-ZINC01677792

 MMsINC code: MMs02312740
Type: Neutral
Formula: C12H22O2
SMILES:   O(CCC(CCC=C(C)C)C)CC=O
InChI:   InChI=1/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -3.17901  SlogP: 2.9745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641714  Sterimol/B1: 1.969  Sterimol/B2: 3.17493  Sterimol/B3: 3.40581
  Sterimol/B4: 5.513  Sterimol/L: 16.9343 
 
 Surface and Volume Properties
  Accessible surface: 483.34  Positive charged surface: 353.924  Negative charged surface: 129.415  Volume: 228.75
  Hydrophobic surface: 376.609  Hydrophilic surface: 106.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.