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ASINEX-ZINC00126632

 MMsINC code: MMs00079296
Type: Neutral
Formula: C17H13NO4
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H13NO4/c1-9-3-5-12(7-10(9)2)18-15(19)13-6-4-11(17(21)22)8-14(13)16(18)20/h3-8H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.294 g/mol  logS: -4.67583  SlogP: 2.80224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0051846  Sterimol/B1: 2.10202  Sterimol/B2: 2.51221  Sterimol/B3: 3.37505
  Sterimol/B4: 5.16251  Sterimol/L: 16.8482 
 
 Surface and Volume Properties
  Accessible surface: 509.465  Positive charged surface: 269.939  Negative charged surface: 239.526  Volume: 266.375
  Hydrophobic surface: 345.511  Hydrophilic surface: 163.954
 
 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


MMs00079297
ASINEX-ZINC00126632