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PUBCHEM-ZINC05751970

 MMsINC code: MMs03371234
Type: Neutral
Formula: C14H25NO2
SMILES:   O1C(COC12CC(CCC2)C)C1NCCCC1
InChI:   InChI=1/C14H25NO2/c1-11-5-4-7-14(9-11)16-10-13(17-14)12-6-2-3-8-15-12/h11-13,15H,2-10H2,1H3/t11-,12-,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=37.5363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -2.58807  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101717  Sterimol/B1: 2.17291  Sterimol/B2: 2.85617  Sterimol/B3: 4.29259
  Sterimol/B4: 5.36988  Sterimol/L: 14.7669 
 
 Surface and Volume Properties
  Accessible surface: 476.238  Positive charged surface: 393.782  Negative charged surface: 82.4559  Volume: 254
  Hydrophobic surface: 431.316  Hydrophilic surface: 44.922
 
 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


MMs03371235
PUBCHEM-ZINC05751970