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PUBCHEM-ZINC03869489

 MMsINC code: MMs03078584
Type: Ionized
Formula: C14H5N2O8-3
SMILES:   OC1=C2NC(=CC(=C2c2[nH]c(cc2C1=O)C(=O)[O-])C(=O)[O-])C(=O)[O-
]
InChI:   InChI=1/C14H8N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15-16,18H,(H,19,20)(H,21,22)(H,23,24)/p-3

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Potential Energy
Epot(MMFF94)=94.6467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.2 g/mol  logS: -2.56128  SlogP: -3.9154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00551012  Sterimol/B1: 2.33684  Sterimol/B2: 2.66092  Sterimol/B3: 4.41621
  Sterimol/B4: 6.51076  Sterimol/L: 14.5489 
 
 Surface and Volume Properties
  Accessible surface: 466.864  Positive charged surface: 166.543  Negative charged surface: 300.321  Volume: 247.25
  Hydrophobic surface: 106.142  Hydrophilic surface: 360.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 6  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: 0
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Parent related molecule:


MMs03078583
PUBCHEM-ZINC03869489