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PUBCHEM-ZINC06117726

 MMsINC code: MMs03546748
Type: Neutral
Formula: C11H10N2O4
SMILES:   OC(Cc1c2c(n(N=O)c1)cccc2)C(O)=O
InChI:   InChI=1/C11H10N2O4/c14-10(11(15)16)5-7-6-13(12-17)9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.211 g/mol  logS: -1.93646  SlogP: 1.15877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522862  Sterimol/B1: 2.56017  Sterimol/B2: 2.85059  Sterimol/B3: 3.06807
  Sterimol/B4: 7.98807  Sterimol/L: 12.282 
 
 Surface and Volume Properties
  Accessible surface: 424.778  Positive charged surface: 195.661  Negative charged surface: 224.686  Volume: 203.875
  Hydrophobic surface: 277.301  Hydrophilic surface: 147.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03546749
PUBCHEM-ZINC06117726