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ASINEX-ZINC00087099

 MMsINC code: MMs00072519
Type: Neutral
Formula: C13H16N2O3
SMILES:   O=C1N(CC(C1)C(O)=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C13H16N2O3/c1-14(2)10-3-5-11(6-4-10)15-8-9(13(17)18)7-12(15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.19147  SlogP: 1.1901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022258  Sterimol/B1: 2.14693  Sterimol/B2: 2.88714  Sterimol/B3: 2.99353
  Sterimol/B4: 5.82647  Sterimol/L: 15.5209 
 
 Surface and Volume Properties
  Accessible surface: 467.09  Positive charged surface: 327.761  Negative charged surface: 139.329  Volume: 236
  Hydrophobic surface: 338.824  Hydrophilic surface: 128.266
 
 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


MMs00072520
ASINEX-ZINC00087099