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ENAMINE-ZINC05256967

 MMsINC code: MMs01602422
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)=154.301 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: 0.0476543  Sterimol/B1: 3.36287  Sterimol/B2: 3.90901  Sterimol/B3: 4.14535
  Sterimol/B4: 6.08724  Sterimol/L: 15.7648 
 
 Surface and Volume Properties
  Accessible surface: 563.084  Positive charged surface: 328.494  Negative charged surface: 234.59  Volume: 311.125
  Hydrophobic surface: 443.885  Hydrophilic surface: 119.199
 
 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.