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ENAMINE-ZINC03289335

 MMsINC code: MMs01352337
Type: Neutral
Formula: C10H10N2O6
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NCC(O)=O
InChI:   InChI=1/C10H10N2O6/c1-18-8-3-2-6(4-7(8)12(16)17)10(15)11-5-9(13)14/h2-4H,5H2,1H3,(H,11,15)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.198 g/mol  logS: -2.36746  SlogP: 0.4178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00950413  Sterimol/B1: 1.969  Sterimol/B2: 2.37531  Sterimol/B3: 2.37695
  Sterimol/B4: 7.13433  Sterimol/L: 14.6417 
 
 Surface and Volume Properties
  Accessible surface: 451.637  Positive charged surface: 255.921  Negative charged surface: 195.716  Volume: 209.625
  Hydrophobic surface: 220.272  Hydrophilic surface: 231.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01352338
ENAMINE-ZINC03289335