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PUBCHEM-ZINC05651510

 MMsINC code: MMs03337753
Type: Neutral
Formula: C15H27NO2
SMILES:   O1C2(OCC1C1NCCCC1)CCCCC2CC
InChI:   InChI=1/C15H27NO2/c1-2-12-7-3-5-9-15(12)17-11-14(18-15)13-8-4-6-10-16-13/h12-14,16H,2-11H2,1H3/t12-,13-,14+,15-/m0/s1

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Potential Energy
Epot(MMFF94)=87.0866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.386 g/mol  logS: -2.78984  SlogP: 2.8404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125258  Sterimol/B1: 2.3591  Sterimol/B2: 3.52683  Sterimol/B3: 3.89434
  Sterimol/B4: 7.36193  Sterimol/L: 14.289 
 
 Surface and Volume Properties
  Accessible surface: 485.189  Positive charged surface: 397.234  Negative charged surface: 87.9554  Volume: 265.875
  Hydrophobic surface: 439.738  Hydrophilic surface: 45.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03337754
PUBCHEM-ZINC05651510