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PUBCHEM-ZINC05141072

 MMsINC code: MMs03212739
Type: Neutral
Formula: C16H16N2O4
SMILES:   O(C(=O)c1cc(ccc1N)-c1cc(C(OC)=O)c(N)cc1)C
InChI:   InChI=1/C16H16N2O4/c1-21-15(19)11-7-9(3-5-13(11)17)10-4-6-14(18)12(8-10)16(20)22-2/h3-8H,17-18H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -4.01648  SlogP: 2.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00552942  Sterimol/B1: 2.31452  Sterimol/B2: 2.42611  Sterimol/B3: 3.1814
  Sterimol/B4: 7.10671  Sterimol/L: 15.6853 
 
 Surface and Volume Properties
  Accessible surface: 536.892  Positive charged surface: 376.278  Negative charged surface: 149.243  Volume: 277.375
  Hydrophobic surface: 375.214  Hydrophilic surface: 161.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.