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PUBCHEM-ZINC03085981

 MMsINC code: MMs02991573
Type: Ionized
Formula: C24H22NO3-
SMILES:   O=C(N(c1ccccc1C(=O)[O-])c1ccccc1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H23NO3/c1-24(2,3)18-15-13-17(14-16-18)22(26)25(19-9-5-4-6-10-19)21-12-8-7-11-20(21)23(27)28/h4-16H,1-3H3,(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.444 g/mol  logS: -7.32217  SlogP: 4.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114113  Sterimol/B1: 3.27812  Sterimol/B2: 4.03589  Sterimol/B3: 4.28069
  Sterimol/B4: 7.7724  Sterimol/L: 16.6711 
 
 Surface and Volume Properties
  Accessible surface: 619.378  Positive charged surface: 350.213  Negative charged surface: 269.165  Volume: 376.75
  Hydrophobic surface: 489.553  Hydrophilic surface: 129.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02991572
PUBCHEM-ZINC03085981