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PUBCHEM-ZINC05735659

 MMsINC code: MMs03365582
Type: Neutral
Formula: C14H25NO2
SMILES:   O1C2(OCC1C1NCCCC1)CCCCC2C
InChI:   InChI=1/C14H25NO2/c1-11-6-2-4-8-14(11)16-10-13(17-14)12-7-3-5-9-15-12/h11-13,15H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=37.9219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.359 g/mol  logS: -2.27462  SlogP: 2.4503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123423  Sterimol/B1: 2.3073  Sterimol/B2: 3.23726  Sterimol/B3: 4.10914
  Sterimol/B4: 6.4248  Sterimol/L: 14.2636 
 
 Surface and Volume Properties
  Accessible surface: 464.703  Positive charged surface: 387.089  Negative charged surface: 77.6136  Volume: 250.5
  Hydrophobic surface: 425.037  Hydrophilic surface: 39.666
 
 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


MMs03365583
PUBCHEM-ZINC05735659