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NCID-ZINC04411106

 MMsINC code: MMs02385776
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-/m0/s1

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Potential Energy
Epot(MMFF94)=42.7685 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: 0.400639  Sterimol/B1: 4.04645  Sterimol/B2: 4.9818  Sterimol/B3: 5.19349
  Sterimol/B4: 7.04211  Sterimol/L: 12.5349 
 
 Surface and Volume Properties
  Accessible surface: 572.538  Positive charged surface: 440.366  Negative charged surface: 132.171  Volume: 323.5
  Hydrophobic surface: 453.734  Hydrophilic surface: 118.804
 
 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.