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PUBCHEM-ZINC06520360

 MMsINC code: MMs03778833
Type: Ionized
Formula: C13H17N2O4-
SMILES:   Oc1c(\C=N\C(C(C)C)C(=O)[O-])c(cnc1C)CO
InChI:   InChI=1/C13H18N2O4/c1-7(2)11(13(18)19)15-5-10-9(6-16)4-14-8(3)12(10)17/h4-5,7,11,16-17H,6H2,1-3H3,(H,18,19)/p-1/b15-5+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -0.93712  SlogP: 0.04772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603527  Sterimol/B1: 1.969  Sterimol/B2: 2.99606  Sterimol/B3: 3.91342
  Sterimol/B4: 8.63316  Sterimol/L: 13.0973 
 
 Surface and Volume Properties
  Accessible surface: 489.057  Positive charged surface: 329.511  Negative charged surface: 159.546  Volume: 251
  Hydrophobic surface: 294.705  Hydrophilic surface: 194.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03778832
PUBCHEM-ZINC06520360