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PUBCHEM-ZINC01995681

 MMsINC code: MMs02838873
Type: Neutral
Formula: C17H12N2O7
SMILES:   Oc1ccc(cc1[N+](=O)[O-])CC(N1C(=O)c2c(cccc2)C1=O)C(O)=O
InChI:   InChI=1/C17H12N2O7/c20-14-6-5-9(7-12(14)19(25)26)8-13(17(23)24)18-15(21)10-3-1-2-4-11(10)16(18)22/h1-7,13,20H,8H2,(H,23,24)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.29 g/mol  logS: -4.18822  SlogP: 1.59227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144202  Sterimol/B1: 3.03053  Sterimol/B2: 3.26785  Sterimol/B3: 4.27388
  Sterimol/B4: 8.76254  Sterimol/L: 14.1305 
 
 Surface and Volume Properties
  Accessible surface: 543.232  Positive charged surface: 251.875  Negative charged surface: 291.357  Volume: 293.75
  Hydrophobic surface: 283.063  Hydrophilic surface: 260.169
 
 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


MMs02838874
PUBCHEM-ZINC01995681