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NCID-ZINC01585565

MMsINC code: MMs02241909

Type: Neutral
Formula: C10H10N2O6
SMILES:   Oc1c(cccc1[N+](=O)[O-])C(=O)NCC(OC)=O
InChI:   InChI=1/C10H10N2O6/c1-18-8(13)5-11-10(15)6-3-2-4-7(9(6)14)12(16)17/h2-4,14H,5H2,1H3,(H,11,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=77.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.198 g/mol  logS: -2.36746  SlogP: 0.2032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00980991  Sterimol/B1: 2.39949  Sterimol/B2: 2.47659  Sterimol/B3: 4.18447
  Sterimol/B4: 4.28149  Sterimol/L: 16.1945 
 
 Surface and Volume Properties
  Accessible surface: 451.282  Positive charged surface: 265.084  Negative charged surface: 186.198  Volume: 211.75
  Hydrophobic surface: 253.004  Hydrophilic surface: 198.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.