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IBS-ZINC02135481

 MMsINC code: MMs01793828
Type: Neutral
Formula: C27H21N3O4
SMILES:   O=C1N(c2ccccc2C(O)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc(cc1
)C
InChI:   InChI=1/C27H21N3O4/c1-15-10-12-16(13-11-15)24-23-19(17-6-2-4-8-20(17)28-23)14-22-25(31)30(27(34)29(22)24)21-9-5-3-7-18(21)26(32)33/h2-13,22,24,28H,14H2,1H3,(H,32,33)/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.482 g/mol  logS: -6.35817  SlogP: 4.75289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112032  Sterimol/B1: 2.27908  Sterimol/B2: 3.66652  Sterimol/B3: 4.65095
  Sterimol/B4: 12.1892  Sterimol/L: 16.2659 
 
 Surface and Volume Properties
  Accessible surface: 701.947  Positive charged surface: 388.306  Negative charged surface: 308.167  Volume: 413.5
  Hydrophobic surface: 551.302  Hydrophilic surface: 150.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01793829
IBS-ZINC02135481