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ENAMINE-ZINC03415215

MMsINC code: MMs01428353

Type: Neutral
Formula: C16H21NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(OCC(=O)NCC)=O
InChI:   InChI=1/C16H21NO6/c1-5-17-14(18)10-23-15(19)7-6-11-8-12(20-2)16(22-4)13(9-11)21-3/h6-9H,5,10H2,1-4H3,(H,17,18)/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.345 g/mol  logS: -2.92335  SlogP: 1.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127336  Sterimol/B1: 2.75865  Sterimol/B2: 2.92668  Sterimol/B3: 5.08146
  Sterimol/B4: 5.97174  Sterimol/L: 20.0442 
 
 Surface and Volume Properties
  Accessible surface: 627.434  Positive charged surface: 480.338  Negative charged surface: 147.095  Volume: 308
  Hydrophobic surface: 488.376  Hydrophilic surface: 139.058
 
 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.