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NCID-ZINC05706680

 MMsINC code: MMs02487411
Type: Neutral
Formula: C21H21N3O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CCC(=O)C=[N+]=[N-]
InChI:   InChI=1/C21H21N3O5/c22-23-13-18(25)11-12-19(20(26)28-14-16-7-3-1-4-8-16)24-21(27)29-15-17-9-5-2-6-10-17/h1-10,13,19H,11-12,14-15H2,(H,24,27)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=58.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.45296  SlogP: 3.2075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424872  Sterimol/B1: 3.14077  Sterimol/B2: 3.88229  Sterimol/B3: 4.27588
  Sterimol/B4: 9.60041  Sterimol/L: 20.5392 
 
 Surface and Volume Properties
  Accessible surface: 728.08  Positive charged surface: 385.71  Negative charged surface: 342.37  Volume: 372.875
  Hydrophobic surface: 532.587  Hydrophilic surface: 195.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.