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PUBCHEM-ZINC02891940

 MMsINC code: MMs02955359
Type: Neutral
Formula: C23H25N3O6
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccc(cc1)C(C)(C)C)=C\c1cc([N+](=O)[
O-])ccc1)C
InChI:   InChI=1/C23H25N3O6/c1-14(22(29)30)24-21(28)19(13-15-6-5-7-18(12-15)26(31)32)25-20(27)16-8-10-17(11-9-16)23(2,3)4/h5-14H,1-4H3,(H,24,28)(H,25,27)(H,29,30)/b19-13-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.468 g/mol  logS: -7.17571  SlogP: 3.2525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845313  Sterimol/B1: 2.68648  Sterimol/B2: 3.30391  Sterimol/B3: 4.84149
  Sterimol/B4: 13.1791  Sterimol/L: 15.8093 
 
 Surface and Volume Properties
  Accessible surface: 714.19  Positive charged surface: 378.229  Negative charged surface: 335.961  Volume: 405.375
  Hydrophobic surface: 421.72  Hydrophilic surface: 292.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02955360
PUBCHEM-ZINC02891940