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NCID-ZINC04411105

 MMsINC code: MMs02385775
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)=77.6135 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: 0.291345  Sterimol/B1: 3.53892  Sterimol/B2: 5.09095  Sterimol/B3: 5.45872
  Sterimol/B4: 5.75915  Sterimol/L: 13.0013 
 
 Surface and Volume Properties
  Accessible surface: 537.96  Positive charged surface: 416.374  Negative charged surface: 121.586  Volume: 319.75
  Hydrophobic surface: 425.32  Hydrophilic surface: 112.64
 
 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.