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ENAMINE-ZINC03330083

MMsINC code: MMs01376091

Type: Neutral
Formula: C16H18N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C(\C(=O)NCC=C)/C#N
InChI:   InChI=1/C16H18N2O4/c1-5-6-18-16(19)12(10-17)7-11-8-13(20-2)15(22-4)14(9-11)21-3/h5,7-9H,1,6H2,2-4H3,(H,18,19)/b12-7+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -3.07116  SlogP: 1.92158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030904  Sterimol/B1: 2.02804  Sterimol/B2: 3.25119  Sterimol/B3: 3.27969
  Sterimol/B4: 9.16036  Sterimol/L: 17.4318 
 
 Surface and Volume Properties
  Accessible surface: 570.351  Positive charged surface: 413.277  Negative charged surface: 157.073  Volume: 293.375
  Hydrophobic surface: 401.676  Hydrophilic surface: 168.675
 
 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.