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CHEMBLOCK-ZINC01072068

 MMsINC code: MMs00513601
Type: Neutral
Formula: C19H10N2O7
SMILES:   Oc1cc2c3c(cccc3c1[N+](=O)[O-])C(=O)N(C2=O)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H10N2O7/c22-14-8-13-15-11(16(14)21(27)28)2-1-3-12(15)17(23)20(18(13)24)10-6-4-9(5-7-10)19(25)26/h1-8,22H,(H,25,26)

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Potential Energy
Epot(MMFF94)=126.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.296 g/mol  logS: -6.03415  SlogP: 2.9524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487704  Sterimol/B1: 2.45592  Sterimol/B2: 3.43727  Sterimol/B3: 3.84542
  Sterimol/B4: 7.7068  Sterimol/L: 17.4873 
 
 Surface and Volume Properties
  Accessible surface: 554.186  Positive charged surface: 251.792  Negative charged surface: 293.122  Volume: 306.5
  Hydrophobic surface: 279.606  Hydrophilic surface: 274.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00513602
CHEMBLOCK-ZINC01072068