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ENAMINE-ZINC03418486

 MMsINC code: MMs01430447
Type: Neutral
Formula: C16H18N2O6
SMILES:   o1nc(C)c(COc2ccc(cc2OC)C(OCC(=O)N)=O)c1C
InChI:   InChI=1/C16H18N2O6/c1-9-12(10(2)24-18-9)7-22-13-5-4-11(6-14(13)21-3)16(20)23-8-15(17)19/h4-6H,7-8H2,1-3H3,(H2,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.328 g/mol  logS: -3.18696  SlogP: 1.78754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092666  Sterimol/B1: 2.06481  Sterimol/B2: 3.60601  Sterimol/B3: 7.16002
  Sterimol/B4: 7.16602  Sterimol/L: 17.817 
 
 Surface and Volume Properties
  Accessible surface: 607.317  Positive charged surface: 389.101  Negative charged surface: 218.216  Volume: 303.5
  Hydrophobic surface: 411.883  Hydrophilic surface: 195.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.