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ASINEX-ZINC00058468

 MMsINC code: MMs00066530
Type: Neutral
Formula: C16H15NO4
SMILES:   O=C1N(C(=O)C2C1C(C=CC2)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C16H15NO4/c1-9-3-2-4-12-13(9)15(19)17(14(12)18)11-7-5-10(6-8-11)16(20)21/h2-3,5-9,12-13H,4H2,1H3,(H,20,21)/t9-,12+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.299 g/mol  logS: -2.43321  SlogP: 2.0864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686658  Sterimol/B1: 2.01607  Sterimol/B2: 3.21526  Sterimol/B3: 4.11817
  Sterimol/B4: 6.60004  Sterimol/L: 14.4949 
 
 Surface and Volume Properties
  Accessible surface: 479.739  Positive charged surface: 289.248  Negative charged surface: 190.491  Volume: 256.5
  Hydrophobic surface: 292.558  Hydrophilic surface: 187.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00066531
ASINEX-ZINC00058468