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NCID-ZINC01653248

 MMsINC code: MMs02292310
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)\C=C/C(CCCC)CC
InChI:   InChI=1/C10H18O2/c1-3-5-6-9(4-2)7-8-10(11)12/h7-9H,3-6H2,1-2H3,(H,11,12)/b8-7-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.50433  SlogP: 2.8436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137219  Sterimol/B1: 2.84854  Sterimol/B2: 3.55024  Sterimol/B3: 5.10522
  Sterimol/B4: 5.15369  Sterimol/L: 11.5388 
 
 Surface and Volume Properties
  Accessible surface: 408.935  Positive charged surface: 291.558  Negative charged surface: 117.378  Volume: 190.625
  Hydrophobic surface: 278.09  Hydrophilic surface: 130.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.