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PUBCHEM-ZINC04650993

 MMsINC code: MMs03146293
Type: Neutral
Formula: C17H31NO
SMILES:   O=C(NC1CCCC(C)C1C)CCC1CCCCC1
InChI:   InChI=1/C17H31NO/c1-13-7-6-10-16(14(13)2)18-17(19)12-11-15-8-4-3-5-9-15/h13-16H,3-12H2,1-2H3,(H,18,19)/t13-,14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.441 g/mol  logS: -5.14965  SlogP: 4.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518604  Sterimol/B1: 1.969  Sterimol/B2: 3.99882  Sterimol/B3: 4.7685
  Sterimol/B4: 4.80767  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 548.131  Positive charged surface: 425.194  Negative charged surface: 122.937  Volume: 298.875
  Hydrophobic surface: 477.208  Hydrophilic surface: 70.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.