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ASINEX-ZINC01236625

 MMsINC code: MMs00233727
Type: Neutral
Formula: C13H22N2O3
SMILES:   O=C1NCCN(C1CC(OCC)=O)C1CCCC1
InChI:   InChI=1/C13H22N2O3/c1-2-18-12(16)9-11-13(17)14-7-8-15(11)10-5-3-4-6-10/h10-11H,2-9H2,1H3,(H,14,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=81.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -1.38306  SlogP: 0.6826  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195615  Sterimol/B1: 3.11306  Sterimol/B2: 4.27873  Sterimol/B3: 4.76349
  Sterimol/B4: 6.04446  Sterimol/L: 12.0161 
 
 Surface and Volume Properties
  Accessible surface: 474.993  Positive charged surface: 370.983  Negative charged surface: 104.01  Volume: 250.25
  Hydrophobic surface: 370.426  Hydrophilic surface: 104.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00233728
ASINEX-ZINC01236625