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ASINEX-ZINC01236625

 MMsINC code: MMs00233728
Type: Ionized
Formula: C13H23N2O3+
SMILES:   O=C1NCC[NH+](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)/p+1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.3283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -1.35867  SlogP: -0.7345  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18311  Sterimol/B1: 2.95061  Sterimol/B2: 3.10676  Sterimol/B3: 4.51118
  Sterimol/B4: 6.99562  Sterimol/L: 13.4811 
 
 Surface and Volume Properties
  Accessible surface: 489.674  Positive charged surface: 384.006  Negative charged surface: 105.667  Volume: 257
  Hydrophobic surface: 376.87  Hydrophilic surface: 112.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00233727
ASINEX-ZINC01236625