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PUBCHEM-ZINC05922560

 MMsINC code: MMs03444605
Type: Ionized
Formula: C14H19N2O4-
SMILES:   Oc1c(\C=N\C(C(CC)C)C(=O)[O-])c(cnc1C)CO
InChI:   InChI=1/C14H20N2O4/c1-4-8(2)12(14(19)20)16-6-11-10(7-17)5-15-9(3)13(11)18/h5-6,8,12,17-18H,4,7H2,1-3H3,(H,19,20)/p-1/b16-6+/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -1.45234  SlogP: 0.43782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11988  Sterimol/B1: 2.54222  Sterimol/B2: 4.7461  Sterimol/B3: 5.58613
  Sterimol/B4: 5.66084  Sterimol/L: 13.4365 
 
 Surface and Volume Properties
  Accessible surface: 514.245  Positive charged surface: 353.749  Negative charged surface: 160.496  Volume: 268.375
  Hydrophobic surface: 321.845  Hydrophilic surface: 192.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03444604
PUBCHEM-ZINC05922560