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PUBCHEM-ZINC00658063

 MMsINC code: MMs02722028
Type: Neutral
Formula: C20H16N2O5
SMILES:   O=C1N(CCO)C(=O)C2C1C1([N+](=O)[O-])c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C20H16N2O5/c23-10-9-21-18(24)16-15-11-5-1-3-7-13(11)20(22(26)27,17(16)19(21)25)14-8-4-2-6-12(14)15/h1-8,15-17,23H,9-10H2/t15-,16-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.357 g/mol  logS: -3.98103  SlogP: 1.5708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305092  Sterimol/B1: 2.46539  Sterimol/B2: 3.9787  Sterimol/B3: 5.32648
  Sterimol/B4: 7.71882  Sterimol/L: 13.9488 
 
 Surface and Volume Properties
  Accessible surface: 529.786  Positive charged surface: 305.366  Negative charged surface: 224.42  Volume: 314.5
  Hydrophobic surface: 389.779  Hydrophilic surface: 140.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.