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ENAMINE-ZINC02631807

 MMsINC code: MMs01262831
Type: Neutral
Formula: C18H21N3O6
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C18H21N3O6/c1-10-16(23)13(12(9-22)7-19-10)8-20-21-18(24)11-5-14(25-2)17(27-4)15(6-11)26-3/h5-8,22-23H,9H2,1-4H3,(H,21,24)/b20-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.381 g/mol  logS: -2.15361  SlogP: 1.64402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138157  Sterimol/B1: 2.49235  Sterimol/B2: 2.76742  Sterimol/B3: 2.80088
  Sterimol/B4: 9.01782  Sterimol/L: 17.857 
 
 Surface and Volume Properties
  Accessible surface: 657.375  Positive charged surface: 526.675  Negative charged surface: 130.7  Volume: 343.625
  Hydrophobic surface: 478.496  Hydrophilic surface: 178.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.