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ENAMINE-ZINC03550113

 MMsINC code: MMs01503038
Type: Neutral
Formula: C18H22N2O6
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NCCOC)=O)c1C
InChI:   InChI=1/C18H22N2O6/c1-12-16(13(2)26-20-12)10-24-15-6-4-14(5-7-15)18(22)25-11-17(21)19-8-9-23-3/h4-7H,8-11H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.382 g/mol  logS: -3.17323  SlogP: 2.05624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474398  Sterimol/B1: 2.0419  Sterimol/B2: 2.83721  Sterimol/B3: 5.72803
  Sterimol/B4: 7.18311  Sterimol/L: 22.0522 
 
 Surface and Volume Properties
  Accessible surface: 680.625  Positive charged surface: 455.168  Negative charged surface: 225.456  Volume: 337.75
  Hydrophobic surface: 548.507  Hydrophilic surface: 132.118
 
 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.