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ENAMINE-ZINC03269467

 MMsINC code: MMs01341569
Type: Neutral
Formula: C18H16N2O4
SMILES:   O(C(=O)c1ccc(cc1)\C=N\N=C\c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C18H16N2O4/c1-23-17(21)15-7-3-13(4-8-15)11-19-20-12-14-5-9-16(10-6-14)18(22)24-2/h3-12H,1-2H3/b19-11+,20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.336 g/mol  logS: -4.25636  SlogP: 2.7128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00221359  Sterimol/B1: 2.3753  Sterimol/B2: 2.378  Sterimol/B3: 3.40922
  Sterimol/B4: 5.41107  Sterimol/L: 22.0967 
 
 Surface and Volume Properties
  Accessible surface: 624.475  Positive charged surface: 430.306  Negative charged surface: 194.168  Volume: 313.25
  Hydrophobic surface: 491.207  Hydrophilic surface: 133.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01341570
ENAMINE-ZINC03269467