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PUBCHEM-ZINC05922076

 MMsINC code: MMs03444379
Type: Neutral
Formula: C13H27NO
SMILES:   O=C(NCC)C(C(CC)C)(C(CC)C)C
InChI:   InChI=1/C13H27NO/c1-7-10(4)13(6,11(5)8-2)12(15)14-9-3/h10-11H,7-9H2,1-6H3,(H,14,15)/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=58.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.365 g/mol  logS: -3.79431  SlogP: 3.221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200114  Sterimol/B1: 2.16942  Sterimol/B2: 3.60939  Sterimol/B3: 3.74239
  Sterimol/B4: 7.61701  Sterimol/L: 12.0572 
 
 Surface and Volume Properties
  Accessible surface: 453.898  Positive charged surface: 318.415  Negative charged surface: 135.483  Volume: 247.375
  Hydrophobic surface: 321.034  Hydrophilic surface: 132.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.