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PUBCHEM-ZINC06092739

 MMsINC code: MMs03538899
Type: Ionized
Formula: C9H11N2O4+
SMILES:   OCC([NH3+])C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8,12H,5,10H2/p+1/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.197 g/mol  logS: -1.94445  SlogP: -0.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737313  Sterimol/B1: 2.48917  Sterimol/B2: 2.94908  Sterimol/B3: 3.24516
  Sterimol/B4: 5.04281  Sterimol/L: 12.6498 
 
 Surface and Volume Properties
  Accessible surface: 395.686  Positive charged surface: 221.934  Negative charged surface: 173.752  Volume: 185.25
  Hydrophobic surface: 181.769  Hydrophilic surface: 213.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs03538898
PUBCHEM-ZINC06092739