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NCID-ZINC05028419

 MMsINC code: MMs02429620
Type: Neutral
Formula: C22H20N4O9
SMILES:   O(C(=O)CNC(=O)CN1C(=O)C(NC(OCc2ccccc2)=O)CC1=O)c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C22H20N4O9/c27-18(23-11-20(29)35-16-8-6-15(7-9-16)26(32)33)12-25-19(28)10-17(21(25)30)24-22(31)34-13-14-4-2-1-3-5-14/h1-9,17H,10-13H2,(H,23,27)(H,24,31)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=83.9848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.421 g/mol  logS: -5.19578  SlogP: 0.9367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267191  Sterimol/B1: 2.42326  Sterimol/B2: 2.65783  Sterimol/B3: 4.58772
  Sterimol/B4: 10.2843  Sterimol/L: 24.1813 
 
 Surface and Volume Properties
  Accessible surface: 798.784  Positive charged surface: 424.74  Negative charged surface: 374.044  Volume: 414.5
  Hydrophobic surface: 494.222  Hydrophilic surface: 304.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.