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PUBCHEM-ZINC02048022

 MMsINC code: MMs02865661
Type: Neutral
Formula: C13H25NO
SMILES:   O=C(NC)C(CCC1CCCCC1)CC
InChI:   InChI=1/C13H25NO/c1-3-12(13(15)14-2)10-9-11-7-5-4-6-8-11/h11-12H,3-10H2,1-2H3,(H,14,15)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=17.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.349 g/mol  logS: -4.19373  SlogP: 3.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112984  Sterimol/B1: 2.18601  Sterimol/B2: 3.68717  Sterimol/B3: 4.05628
  Sterimol/B4: 7.83363  Sterimol/L: 13.5565 
 
 Surface and Volume Properties
  Accessible surface: 476.299  Positive charged surface: 393.438  Negative charged surface: 82.8611  Volume: 240.5
  Hydrophobic surface: 419.475  Hydrophilic surface: 56.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.