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PUBCHEM-ZINC04636297

 MMsINC code: MMs03144005
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)c1cc(N)c(NCC(O)=O)cc1
InChI:   InChI=1/C9H10N2O4/c10-6-3-5(9(14)15)1-2-7(6)11-4-8(12)13/h1-3,11H,4,10H2,(H,12,13)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -0.86746  SlogP: 0.4635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00690649  Sterimol/B1: 2.37462  Sterimol/B2: 2.3755  Sterimol/B3: 2.48432
  Sterimol/B4: 5.95175  Sterimol/L: 13.9069 
 
 Surface and Volume Properties
  Accessible surface: 397.309  Positive charged surface: 242.113  Negative charged surface: 155.196  Volume: 181.75
  Hydrophobic surface: 134.706  Hydrophilic surface: 262.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03144006
PUBCHEM-ZINC04636297