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PUBCHEM-ZINC06412390

 MMsINC code: MMs03715579
Type: Neutral
Formula: C14H20N2O4
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)/b16-6+/t8-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.324 g/mol  logS: -1.19189  SlogP: 1.77252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236345  Sterimol/B1: 2.43236  Sterimol/B2: 5.07813  Sterimol/B3: 5.53192
  Sterimol/B4: 7.6618  Sterimol/L: 12.4578 
 
 Surface and Volume Properties
  Accessible surface: 522.621  Positive charged surface: 377.061  Negative charged surface: 145.56  Volume: 272.75
  Hydrophobic surface: 307.176  Hydrophilic surface: 215.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03715580
PUBCHEM-ZINC06412390