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NCID-ZINC01697039

 MMsINC code: MMs02327715
Type: Neutral
Formula: C13H24O3
SMILES:   OC1CCCCC1C(OCC(CC)CC)=O
InChI:   InChI=1/C13H24O3/c1-3-10(4-2)9-16-13(15)11-7-5-6-8-12(11)14/h10-12,14H,3-9H2,1-2H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=26.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.58321  SlogP: 2.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885174  Sterimol/B1: 2.41475  Sterimol/B2: 3.29677  Sterimol/B3: 3.92443
  Sterimol/B4: 6.30639  Sterimol/L: 13.7045 
 
 Surface and Volume Properties
  Accessible surface: 490.851  Positive charged surface: 377.759  Negative charged surface: 113.092  Volume: 246.375
  Hydrophobic surface: 384.829  Hydrophilic surface: 106.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.