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PUBCHEM-ZINC06547777

 MMsINC code: MMs03790963
Type: Neutral
Formula: C22H24N4O9
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])CC(NC(=O)CCC(=O)Nc1cc([N+](=O)[O-]
)ccc1)C(OCC)=O
InChI:   InChI=1/C22H24N4O9/c1-3-35-22(29)17(11-14-7-8-19(34-2)18(12-14)26(32)33)24-21(28)10-9-20(27)23-15-5-4-6-16(13-15)25(30)31/h4-8,12-13,17H,3,9-11H2,1-2H3,(H,23,27)(H,24,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.453 g/mol  logS: -5.71897  SlogP: 2.52087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505798  Sterimol/B1: 2.54842  Sterimol/B2: 3.70904  Sterimol/B3: 4.50998
  Sterimol/B4: 13.6193  Sterimol/L: 19.9976 
 
 Surface and Volume Properties
  Accessible surface: 803.272  Positive charged surface: 463.03  Negative charged surface: 340.242  Volume: 428.875
  Hydrophobic surface: 516.543  Hydrophilic surface: 286.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.