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ENAMINE-ZINC05262814

 MMsINC code: MMs01604161
Type: Neutral
Formula: C21H15NO7
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)c1cc2c(cc1)cccc2)=O
InChI:   InChI=1/C21H15NO7/c23-18(15-6-5-13-3-1-2-4-14(13)9-15)12-29-21(24)16-10-19-20(28-8-7-27-19)11-17(16)22(25)26/h1-6,9-11H,7-8,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.351 g/mol  logS: -6.78357  SlogP: 3.5589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210182  Sterimol/B1: 2.8446  Sterimol/B2: 3.39738  Sterimol/B3: 4.2322
  Sterimol/B4: 6.03713  Sterimol/L: 20.6405 
 
 Surface and Volume Properties
  Accessible surface: 632.613  Positive charged surface: 344.861  Negative charged surface: 276.847  Volume: 339.75
  Hydrophobic surface: 478.625  Hydrophilic surface: 153.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.