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PUBCHEM-ZINC06294837

 MMsINC code: MMs03663343
Type: Tautomer
Formula: C25H21NO5
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(Cc2ccccc2)C(=O)C\1=O)c1cc(O)ccc
1
InChI:   InChI=1/C25H21NO5/c1-31-20-12-10-17(11-13-20)23(28)21-22(18-8-5-9-19(27)14-18)26(25(30)24(21)29)15-16-6-3-2-4-7-16/h2-14,22,27-28H,15H2,1H3/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -5.31893  SlogP: 4.3846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0958275  Sterimol/B1: 3.35951  Sterimol/B2: 4.18539  Sterimol/B3: 4.50505
  Sterimol/B4: 7.03589  Sterimol/L: 17.5538 
 
 Surface and Volume Properties
  Accessible surface: 634.278  Positive charged surface: 396.252  Negative charged surface: 238.026  Volume: 385.625
  Hydrophobic surface: 481.332  Hydrophilic surface: 152.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs03663340
PUBCHEM-ZINC06294837