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ASINEX-ZINC04503377

 MMsINC code: MMs00344822
Type: Neutral
Formula: C12H21NO2
SMILES:   OC(=O)C1(N2CCCCC2)CCCCC1
InChI:   InChI=1/C12H21NO2/c14-11(15)12(7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=55.2901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.305 g/mol  logS: -1.70956  SlogP: 2.2598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217757  Sterimol/B1: 2.99391  Sterimol/B2: 3.47998  Sterimol/B3: 4.13717
  Sterimol/B4: 5.49172  Sterimol/L: 11.8789 
 
 Surface and Volume Properties
  Accessible surface: 401.724  Positive charged surface: 312.326  Negative charged surface: 89.3983  Volume: 216.5
  Hydrophobic surface: 337.729  Hydrophilic surface: 63.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.