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PUBCHEM-ZINC06469911

 MMsINC code: MMs03751413
Type: Ionized
Formula: C8H9N2O5-
SMILES:   o1nc(C(=O)[O-])c(CC([NH3+])C(=O)[O-])c1C
InChI:   InChI=1/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.00510496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.169 g/mol  logS: -0.68568  SlogP: -3.75061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123141  Sterimol/B1: 2.785  Sterimol/B2: 3.23416  Sterimol/B3: 3.47022
  Sterimol/B4: 7.18083  Sterimol/L: 10.2422 
 
 Surface and Volume Properties
  Accessible surface: 374.644  Positive charged surface: 182.5  Negative charged surface: 192.145  Volume: 173.375
  Hydrophobic surface: 150.653  Hydrophilic surface: 223.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  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:


MMs03751412
PUBCHEM-ZINC06469911