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VITASM-ZINC04731423

 MMsINC code: MMs03961350
Type: Neutral
Formula: C24H18N2O3
SMILES:   O=C1N(CC(O)=O)C(c2c1cccc2)c1c2c([nH]c1-c1ccccc1)cccc2
InChI:   InChI=1/C24H18N2O3/c27-20(28)14-26-23(16-10-4-5-11-17(16)24(26)29)21-18-12-6-7-13-19(18)25-22(21)15-8-2-1-3-9-15/h1-13,23,25H,14H2,(H,27,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.419 g/mol  logS: -5.99624  SlogP: 4.5602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.538539  Sterimol/B1: 4.47543  Sterimol/B2: 4.61551  Sterimol/B3: 7.07044
  Sterimol/B4: 7.42713  Sterimol/L: 13.0502 
 
 Surface and Volume Properties
  Accessible surface: 609.834  Positive charged surface: 317.92  Negative charged surface: 290.5  Volume: 360.125
  Hydrophobic surface: 464.008  Hydrophilic surface: 145.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs03961351
VITASM-ZINC04731423