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SIAL-ZINC04543131

 MMsINC code: MMs03921355
Type: Neutral
Formula: C21H15NO5
SMILES:   OC(=O)c1ccccc1C(=O)N(c1ccccc1C(O)=O)c1ccccc1
InChI:   InChI=1/C21H15NO5/c23-19(15-10-4-5-11-16(15)20(24)25)22(14-8-2-1-3-9-14)18-13-7-6-12-17(18)21(26)27/h1-13H,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=160.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.353 g/mol  logS: -5.01154  SlogP: 4.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308948  Sterimol/B1: 3.48563  Sterimol/B2: 4.56727  Sterimol/B3: 5.98511
  Sterimol/B4: 6.72095  Sterimol/L: 14.2278 
 
 Surface and Volume Properties
  Accessible surface: 548.229  Positive charged surface: 309.888  Negative charged surface: 238.34  Volume: 327.5
  Hydrophobic surface: 403.373  Hydrophilic surface: 144.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03921356
SIAL-ZINC04543131