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ASINEX-ZINC02669352

MMsINC code: MMs00276071

Type: Neutral
Formula: C18H17NO7
SMILES:   o1c(ccc1C=C(C(OCC)=O)C(OCC)=O)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C18H17NO7/c1-3-24-17(20)14(18(21)25-4-2)11-12-9-10-16(26-12)13-7-5-6-8-15(13)19(22)23/h5-11H,3-4H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.334 g/mol  logS: -6.28159  SlogP: 3.3644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116753  Sterimol/B1: 2.08627  Sterimol/B2: 2.42815  Sterimol/B3: 7.15045
  Sterimol/B4: 8.59294  Sterimol/L: 16.5981 
 
 Surface and Volume Properties
  Accessible surface: 605.382  Positive charged surface: 348.334  Negative charged surface: 257.048  Volume: 322.75
  Hydrophobic surface: 446.504  Hydrophilic surface: 158.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.