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CHEMDIV-ZINC06876174

 MMsINC code: MMs01051365
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)N(C)C1CCCCC1
InChI:   InChI=1/C20H24N2O5/c1-22(16-5-3-2-4-6-16)20(23)12-24-11-15-10-18(27-21-15)14-7-8-17-19(9-14)26-13-25-17/h7-10,16H,2-6,11-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.18835  SlogP: 3.6444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254675  Sterimol/B1: 3.12512  Sterimol/B2: 3.57179  Sterimol/B3: 3.68095
  Sterimol/B4: 6.7054  Sterimol/L: 20.67 
 
 Surface and Volume Properties
  Accessible surface: 663.232  Positive charged surface: 467.458  Negative charged surface: 195.774  Volume: 352.5
  Hydrophobic surface: 541.295  Hydrophilic surface: 121.937
 
 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.