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ENAMINE-ZINC03497329

 MMsINC code: MMs01474507
Type: Neutral
Formula: C16H16N2O6
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC(OCC)=O)=O)c1C
InChI:   InChI=1/C16H16N2O6/c1-3-22-16(21)17-12(19)9-23-15(20)13-10(2)24-18-14(13)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,17,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.312 g/mol  logS: -4.08544  SlogP: 2.07952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344893  Sterimol/B1: 3.32584  Sterimol/B2: 3.634  Sterimol/B3: 5.59309
  Sterimol/B4: 6.95766  Sterimol/L: 17.5317 
 
 Surface and Volume Properties
  Accessible surface: 601.828  Positive charged surface: 338.799  Negative charged surface: 263.028  Volume: 299
  Hydrophobic surface: 422.732  Hydrophilic surface: 179.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.