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PUBCHEM-ZINC03628592

 MMsINC code: MMs03026716
Type: Neutral
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)=180.83 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: 0.036694  Sterimol/B1: 2.96273  Sterimol/B2: 4.57638  Sterimol/B3: 4.60603
  Sterimol/B4: 6.5251  Sterimol/L: 21.9343 
 
 Surface and Volume Properties
  Accessible surface: 694.199  Positive charged surface: 411.188  Negative charged surface: 283.011  Volume: 385.75
  Hydrophobic surface: 610.828  Hydrophilic surface: 83.371
 
 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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Ions/Tautomers related molecules


MMs03026717
PUBCHEM-ZINC03628592