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COMGENEX-ZINC06739496

 MMsINC code: MMs01198376
Type: Neutral
Formula: C19H21NO6
SMILES:   O1c2cc(OCC(=O)c3c(C)c(n(C)c3C)C(OCC)=O)ccc2OC1
InChI:   InChI=1/C19H21NO6/c1-5-23-19(22)18-11(2)17(12(3)20(18)4)14(21)9-24-13-6-7-15-16(8-13)26-10-25-15/h6-8H,5,9-10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -3.16256  SlogP: 3.16824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536261  Sterimol/B1: 3.21602  Sterimol/B2: 3.89459  Sterimol/B3: 5.36164
  Sterimol/B4: 5.50934  Sterimol/L: 20.7641 
 
 Surface and Volume Properties
  Accessible surface: 634.823  Positive charged surface: 421.929  Negative charged surface: 212.895  Volume: 334.875
  Hydrophobic surface: 481.004  Hydrophilic surface: 153.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.