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ENAMINE-ZINC04824183

 MMsINC code: MMs01553346
Type: Neutral
Formula: C16H12N2O4
SMILES:   O1c2cc(ccc2OC1)COC(=O)c1n[nH]c2c1cccc2
InChI:   InChI=1/C16H12N2O4/c19-16(15-11-3-1-2-4-12(11)17-18-15)20-8-10-5-6-13-14(7-10)22-9-21-13/h1-7H,8-9H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.282 g/mol  logS: -3.92525  SlogP: 2.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460739  Sterimol/B1: 2.6562  Sterimol/B2: 2.99402  Sterimol/B3: 4.50228
  Sterimol/B4: 5.37324  Sterimol/L: 17.6388 
 
 Surface and Volume Properties
  Accessible surface: 530.425  Positive charged surface: 312.269  Negative charged surface: 212.313  Volume: 263.125
  Hydrophobic surface: 368.489  Hydrophilic surface: 161.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.