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ENAMINE-ZINC03395972

 MMsINC code: MMs01416975
Type: Neutral
Formula: C18H20N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC2CC2)=O)c1C
InChI:   InChI=1/C18H20N2O5/c1-11-16(12(2)25-20-11)9-23-15-7-3-13(4-8-15)18(22)24-10-17(21)19-14-5-6-14/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -3.58297  SlogP: 2.57224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057907  Sterimol/B1: 2.11569  Sterimol/B2: 2.87013  Sterimol/B3: 6.07299
  Sterimol/B4: 7.18309  Sterimol/L: 20.098 
 
 Surface and Volume Properties
  Accessible surface: 648.196  Positive charged surface: 385.32  Negative charged surface: 262.876  Volume: 326.875
  Hydrophobic surface: 476.415  Hydrophilic surface: 171.781
 
 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.