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PUBCHEM-ZINC05735713

 MMsINC code: MMs03365630
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+/m1/s1

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Potential Energy
Epot(MMFF94)=37.4919 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: 0.113244  Sterimol/B1: 2.36578  Sterimol/B2: 3.4796  Sterimol/B3: 3.99392
  Sterimol/B4: 6.23291  Sterimol/L: 14.2841 
 
 Surface and Volume Properties
  Accessible surface: 474.887  Positive charged surface: 396.179  Negative charged surface: 78.7079  Volume: 253.25
  Hydrophobic surface: 429.898  Hydrophilic surface: 44.989
 
 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


MMs03365631
PUBCHEM-ZINC05735713