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MAYBRIDGE-ZINC04394551

 MMsINC code: MMs02174635
Type: Neutral
Formula: C16H14N2O4
SMILES:   o1nc(C)c(COC(=O)c2ccccc2)c1-c1noc(c1)C
InChI:   InChI=1/C16H14N2O4/c1-10-8-14(18-21-10)15-13(11(2)17-22-15)9-20-16(19)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.298 g/mol  logS: -3.81797  SlogP: 3.56984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113328  Sterimol/B1: 2.1081  Sterimol/B2: 4.06312  Sterimol/B3: 4.21544
  Sterimol/B4: 9.89511  Sterimol/L: 14.7449 
 
 Surface and Volume Properties
  Accessible surface: 548.97  Positive charged surface: 293.348  Negative charged surface: 255.623  Volume: 275.75
  Hydrophobic surface: 466.042  Hydrophilic surface: 82.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.