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CHEMDIV-ZINC05099976

 MMsINC code: MMs00989164
Type: Neutral
Formula: C21H15NO4
SMILES:   O=C1N(CCO)C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1
InChI:   InChI=1/C21H15NO4/c23-12-11-22-20(25)16-8-4-7-14-15(9-10-17(18(14)16)21(22)26)19(24)13-5-2-1-3-6-13/h1-10,23H,11-12H2

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Potential Energy
Epot(MMFF94)=92.5741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.354 g/mol  logS: -5.68288  SlogP: 2.6591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122579  Sterimol/B1: 2.68411  Sterimol/B2: 4.3354  Sterimol/B3: 5.42727
  Sterimol/B4: 6.21443  Sterimol/L: 16.3516 
 
 Surface and Volume Properties
  Accessible surface: 562.539  Positive charged surface: 323.025  Negative charged surface: 232.312  Volume: 319.375
  Hydrophobic surface: 428.64  Hydrophilic surface: 133.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.