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NCID-ZINC01653250

 MMsINC code: MMs02292311
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-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0325 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: 0.134058  Sterimol/B1: 2.83156  Sterimol/B2: 3.58182  Sterimol/B3: 3.71472
  Sterimol/B4: 5.37574  Sterimol/L: 12.1815 
 
 Surface and Volume Properties
  Accessible surface: 402.611  Positive charged surface: 296.623  Negative charged surface: 105.988  Volume: 189.5
  Hydrophobic surface: 278.086  Hydrophilic surface: 124.525
 
 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.