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NCID-ZINC01683562

 MMsINC code: MMs02317187
Type: Neutral
Formula: C17H34O3
SMILES:   O1CCCC(C(OCC(C)C)C(C)C)C1OCC(C)C
InChI:   InChI=1/C17H34O3/c1-12(2)10-19-16(14(5)6)15-8-7-9-18-17(15)20-11-13(3)4/h12-17H,7-11H2,1-6H3/t15-,16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.456 g/mol  logS: -2.72015  SlogP: 4.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.329098  Sterimol/B1: 2.71255  Sterimol/B2: 4.0714  Sterimol/B3: 6.75409
  Sterimol/B4: 7.0284  Sterimol/L: 14.0302 
 
 Surface and Volume Properties
  Accessible surface: 562.541  Positive charged surface: 440.663  Negative charged surface: 121.878  Volume: 323.75
  Hydrophobic surface: 453.106  Hydrophilic surface: 109.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.