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ASINEX-ZINC04838130

 MMsINC code: MMs00376530
Type: Neutral
Formula: C14H7NO7
SMILES:   Oc1c2c(C(=O)c3c(C2=O)c(O)ccc3O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H7NO7/c16-6-2-1-5(15(21)22)9-10(6)14(20)12-8(18)4-3-7(17)11(12)13(9)19/h1-4,16-18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.21 g/mol  logS: -3.58938  SlogP: 1.487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120622  Sterimol/B1: 2.5262  Sterimol/B2: 2.78312  Sterimol/B3: 4.75535
  Sterimol/B4: 5.05514  Sterimol/L: 12.4429 
 
 Surface and Volume Properties
  Accessible surface: 438.956  Positive charged surface: 220.007  Negative charged surface: 218.948  Volume: 230.125
  Hydrophobic surface: 207.314  Hydrophilic surface: 231.642
 
 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: no related molecules available.