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ASINEX-ZINC00097009

 MMsINC code: MMs00074226
Type: Neutral
Formula: C20H13NO4
SMILES:   O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H13NO4/c1-11-5-7-12(8-6-11)21-18(22)15-4-2-3-13-14(20(24)25)9-10-16(17(13)15)19(21)23/h2-10H,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=112.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.327 g/mol  logS: -6.07979  SlogP: 3.64702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323642  Sterimol/B1: 3.31296  Sterimol/B2: 3.34825  Sterimol/B3: 4.2984
  Sterimol/B4: 5.47196  Sterimol/L: 17.1046 
 
 Surface and Volume Properties
  Accessible surface: 544.657  Positive charged surface: 285.49  Negative charged surface: 248.315  Volume: 299
  Hydrophobic surface: 398.557  Hydrophilic surface: 146.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00074227
ASINEX-ZINC00097009