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PUBCHEM-ZINC02834719

 MMsINC code: MMs02933727
Type: Neutral
Formula: C23H21N3O6
SMILES:   o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCOC)-c1cc([N+](=O)[O-])
ccc1
InChI:   InChI=1/C23H21N3O6/c1-31-13-12-24-23(28)20(25-22(27)16-6-3-2-4-7-16)15-19-10-11-21(32-19)17-8-5-9-18(14-17)26(29)30/h2-11,14-15H,12-13H2,1H3,(H,24,28)(H,25,27)/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.436 g/mol  logS: -7.12247  SlogP: 3.3883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222413  Sterimol/B1: 2.89544  Sterimol/B2: 3.79137  Sterimol/B3: 4.81694
  Sterimol/B4: 7.79039  Sterimol/L: 20.4703 
 
 Surface and Volume Properties
  Accessible surface: 718.788  Positive charged surface: 405.969  Negative charged surface: 312.818  Volume: 399
  Hydrophobic surface: 560.681  Hydrophilic surface: 158.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.