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ASINEX-ZINC00844656

 MMsINC code: MMs00189413
Type: Neutral
Formula: C23H25N3O8
SMILES:   O1CCN(CC1)C(=O)/C(/NC(=O)c1ccc(OC)cc1)=C/c1cc(OC)c(OC)cc1[N+
](=O)[O-]
InChI:   InChI=1/C23H25N3O8/c1-31-17-6-4-15(5-7-17)22(27)24-18(23(28)25-8-10-34-11-9-25)12-16-13-20(32-2)21(33-3)14-19(16)26(29)30/h4-7,12-14H,8-11H2,1-3H3,(H,24,27)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.466 g/mol  logS: -5.16971  SlogP: 2.2503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117809  Sterimol/B1: 3.80356  Sterimol/B2: 5.12091  Sterimol/B3: 5.42316
  Sterimol/B4: 7.81901  Sterimol/L: 20.5309 
 
 Surface and Volume Properties
  Accessible surface: 708.989  Positive charged surface: 498.95  Negative charged surface: 210.039  Volume: 417.75
  Hydrophobic surface: 565.852  Hydrophilic surface: 143.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.