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NCID-ZINC01567615

MMsINC code: MMs02228650

Type: Ionized
Formula: C17H12NO6-
SMILES:   O1c2cc(\C=C(\C(=O)[O-])/c3ccccc3C)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C17H13NO6/c1-10-4-2-3-5-12(10)13(17(19)20)6-11-7-15-16(24-9-23-15)8-14(11)18(21)22/h2-8H,9H2,1H3,(H,19,20)/p-1/b13-6-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.4609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.284 g/mol  logS: -5.11729  SlogP: 1.92242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625399  Sterimol/B1: 2.3151  Sterimol/B2: 3.1579  Sterimol/B3: 4.69792
  Sterimol/B4: 7.87794  Sterimol/L: 15.4037 
 
 Surface and Volume Properties
  Accessible surface: 516.534  Positive charged surface: 258.091  Negative charged surface: 258.443  Volume: 282.5
  Hydrophobic surface: 338.786  Hydrophilic surface: 177.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02228649
NCID-ZINC01567615