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ENAMINE-ZINC03279896

 MMsINC code: MMs01347344
Type: Neutral
Formula: C21H19NO4
SMILES:   O1C(=N\C(=C/c2ccc(cc2)C(O)=O)\C1=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H19NO4/c1-21(2,3)16-10-8-14(9-11-16)18-22-17(20(25)26-18)12-13-4-6-15(7-5-13)19(23)24/h4-12H,1-3H3,(H,23,24)/b17-12+

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Potential Energy
Epot(MMFF94)=113.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.386 g/mol  logS: -7.04599  SlogP: 4.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022117  Sterimol/B1: 2.47506  Sterimol/B2: 2.52658  Sterimol/B3: 4.56348
  Sterimol/B4: 5.32725  Sterimol/L: 19.9494 
 
 Surface and Volume Properties
  Accessible surface: 606.903  Positive charged surface: 355.478  Negative charged surface: 251.425  Volume: 334
  Hydrophobic surface: 392.432  Hydrophilic surface: 214.471
 
 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


MMs01347345
ENAMINE-ZINC03279896