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IFLAB-ZINC00939127

 MMsINC code: MMs01980993
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C)c1cc(ccc1OC)C(C[N+](=O)[O-])c1c2c([nH]c1-c1ccc(cc1)C)ccc
c2
InChI:   InChI=1/C25H24N2O4/c1-16-8-10-17(11-9-16)25-24(19-6-4-5-7-21(19)26-25)20(15-27(28)29)18-12-13-22(30-2)23(14-18)31-3/h4-14,20,26H,15H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -7.08284  SlogP: 5.56912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.238843  Sterimol/B1: 3.95096  Sterimol/B2: 5.0752  Sterimol/B3: 6.39304
  Sterimol/B4: 8.11527  Sterimol/L: 15.5064 
 
 Surface and Volume Properties
  Accessible surface: 669.213  Positive charged surface: 423.764  Negative charged surface: 242.012  Volume: 397.125
  Hydrophobic surface: 558.396  Hydrophilic surface: 110.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.