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ENAMINE-ZINC04057961

 MMsINC code: MMs01530944
Type: Neutral
Formula: C19H23NO4
SMILES:   Oc1cc(C(OCC(=O)C23CC4CC(C2)CC(C3)C4)=O)c(N)cc1
InChI:   InChI=1/C19H23NO4/c20-16-2-1-14(21)6-15(16)18(23)24-10-17(22)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,21H,3-5,7-10,20H2/t11-,12+,13-,19-

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Potential Energy
Epot(MMFF94)=85.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -4.85476  SlogP: 2.9167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0549959  Sterimol/B1: 3.59433  Sterimol/B2: 3.74082  Sterimol/B3: 4.0064
  Sterimol/B4: 5.1574  Sterimol/L: 16.5589 
 
 Surface and Volume Properties
  Accessible surface: 561.304  Positive charged surface: 395.459  Negative charged surface: 165.846  Volume: 310.625
  Hydrophobic surface: 401.607  Hydrophilic surface: 159.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.