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PUBCHEM-ZINC01284510

MMsINC code: MMs02793854

Type: Neutral
Formula: C16H16N2O5
SMILES:   O(CC(=O)Nc1cc(OC)ccc1)c1cc(C)c([N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N2O5/c1-11-8-14(6-7-15(11)18(20)21)23-10-16(19)17-12-4-3-5-13(9-12)22-2/h3-9H,10H2,1-2H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.313 g/mol  logS: -4.43277  SlogP: 2.92932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014621  Sterimol/B1: 2.4768  Sterimol/B2: 2.53055  Sterimol/B3: 3.34495
  Sterimol/B4: 5.79423  Sterimol/L: 19.6536 
 
 Surface and Volume Properties
  Accessible surface: 570.099  Positive charged surface: 330.169  Negative charged surface: 239.93  Volume: 285.125
  Hydrophobic surface: 431.573  Hydrophilic surface: 138.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.