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PUBCHEM-ZINC04533759

 MMsINC code: MMs03130772
Type: Neutral
Formula: C10H12N2O5
SMILES:   OC(C(N)Cc1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C10H12N2O5/c11-8(9(13)10(14)15)5-6-1-3-7(4-2-6)12(16)17/h1-4,8-9,13H,5,11H2,(H,14,15)/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.215 g/mol  logS: -1.6948  SlogP: -0.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104777  Sterimol/B1: 2.4252  Sterimol/B2: 3.18327  Sterimol/B3: 3.57715
  Sterimol/B4: 4.83074  Sterimol/L: 13.7293 
 
 Surface and Volume Properties
  Accessible surface: 429.618  Positive charged surface: 215.474  Negative charged surface: 214.144  Volume: 206
  Hydrophobic surface: 185.658  Hydrophilic surface: 243.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.