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NCID-ZINC01633950

 MMsINC code: MMs02278019
Type: Neutral
Formula: C13H28O3
SMILES:   O(C(OC)CC(OC)CCCCCC)CC
InChI:   InChI=1/C13H28O3/c1-5-7-8-9-10-12(14-3)11-13(15-4)16-6-2/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=28.9989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.364 g/mol  logS: -3.01803  SlogP: 3.3709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435078  Sterimol/B1: 3.41134  Sterimol/B2: 3.76227  Sterimol/B3: 3.85182
  Sterimol/B4: 3.87507  Sterimol/L: 18.2711 
 
 Surface and Volume Properties
  Accessible surface: 543.591  Positive charged surface: 452.511  Negative charged surface: 91.0806  Volume: 269.125
  Hydrophobic surface: 473.67  Hydrophilic surface: 69.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.