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ASINEX-ZINC04941882

 MMsINC code: MMs00406798
Type: Neutral
Formula: C13H16N2O2
SMILES:   OC(=O)C(n1c2c(nc1CCC)cccc2)C
InChI:   InChI=1/C13H16N2O2/c1-3-6-12-14-10-7-4-5-8-11(10)15(12)9(2)13(16)17/h4-5,7-9H,3,6H2,1-2H3,(H,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=27.7216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.283 g/mol  logS: -2.73092  SlogP: 2.72987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127652  Sterimol/B1: 3.36743  Sterimol/B2: 3.72243  Sterimol/B3: 4.25596
  Sterimol/B4: 6.39236  Sterimol/L: 12.6619 
 
 Surface and Volume Properties
  Accessible surface: 450.326  Positive charged surface: 283.491  Negative charged surface: 166.835  Volume: 231.25
  Hydrophobic surface: 301.048  Hydrophilic surface: 149.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00406799
ASINEX-ZINC04941882