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ENAMINE-ZINC06049266

 MMsINC code: MMs01651046
Type: Neutral
Formula: C17H11NO4
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(O)=O)\C1=O)c1ccccc1
InChI:   InChI=1/C17H11NO4/c19-16(20)13-8-6-11(7-9-13)10-14-17(21)22-15(18-14)12-4-2-1-3-5-12/h1-10H,(H,19,20)/b14-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.278 g/mol  logS: -5.02641  SlogP: 2.7293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000486015  Sterimol/B1: 2.1595  Sterimol/B2: 2.214  Sterimol/B3: 2.88094
  Sterimol/B4: 8.1084  Sterimol/L: 15.9799 
 
 Surface and Volume Properties
  Accessible surface: 514.33  Positive charged surface: 255.74  Negative charged surface: 258.59  Volume: 267.875
  Hydrophobic surface: 339.675  Hydrophilic surface: 174.655
 
 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


MMs01651047
ENAMINE-ZINC06049266