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ENAMINE-ZINC03331709

 MMsINC code: MMs01377144
Type: Neutral
Formula: C21H23N3O6
SMILES:   O(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC(=O)Nc1cc([N+](=O)[O-])c(cc1
)C
InChI:   InChI=1/C21H23N3O6/c1-13(2)19(23-20(26)15-7-5-4-6-8-15)21(27)30-12-18(25)22-16-10-9-14(3)17(11-16)24(28)29/h4-11,13,19H,12H2,1-3H3,(H,22,25)(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.43 g/mol  logS: -5.61706  SlogP: 2.83952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257232  Sterimol/B1: 2.77076  Sterimol/B2: 3.67317  Sterimol/B3: 4.28988
  Sterimol/B4: 5.55123  Sterimol/L: 22.0865 
 
 Surface and Volume Properties
  Accessible surface: 701.516  Positive charged surface: 389.585  Negative charged surface: 311.931  Volume: 379.5
  Hydrophobic surface: 497.881  Hydrophilic surface: 203.635
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.