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PUBCHEM-ZINC03628592

 MMsINC code: MMs03026717
Type: Tautomer
Formula: C25H21NO4
SMILES:   O1N=C(\C(=C/c2cc(OC)c(OCc3ccccc3)cc2)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H21NO4/c1-17-8-11-20(12-9-17)24-21(25(27)30-26-24)14-19-10-13-22(23(15-19)28-2)29-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3/b21-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.446 g/mol  logS: -7.39959  SlogP: 5.19352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13272  Sterimol/B1: 2.32255  Sterimol/B2: 2.5992  Sterimol/B3: 5.56867
  Sterimol/B4: 9.01331  Sterimol/L: 17.71 
 
 Surface and Volume Properties
  Accessible surface: 627.196  Positive charged surface: 364.404  Negative charged surface: 262.792  Volume: 384.25
  Hydrophobic surface: 525.08  Hydrophilic surface: 102.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs03026716
PUBCHEM-ZINC03628592