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ENAMINE-ZINC05256966

 MMsINC code: MMs01602421
Type: Neutral
Formula: C20H19NO3
SMILES:   O=C1C=C(C)/C(=N/OC(=O)c2ccc(cc2)C)/C2C1C1CC2C=C1
InChI:   InChI=1/C20H19NO3/c1-11-3-5-13(6-4-11)20(23)24-21-19-12(2)9-16(22)17-14-7-8-15(10-14)18(17)19/h3-9,14-15,17-18H,10H2,1-2H3/b21-19-/t14-,15+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=141.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -4.03464  SlogP: 3.47512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0512539  Sterimol/B1: 3.60814  Sterimol/B2: 3.76389  Sterimol/B3: 3.8744
  Sterimol/B4: 6.30146  Sterimol/L: 15.6802 
 
 Surface and Volume Properties
  Accessible surface: 567.741  Positive charged surface: 340.886  Negative charged surface: 226.854  Volume: 308.75
  Hydrophobic surface: 461.471  Hydrophilic surface: 106.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.