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CHEMDIV-ZINC06876300

 MMsINC code: MMs01051426
Type: Neutral
Formula: C20H24N2O5
SMILES:   o1nc(cc1-c1cc2OCOc2cc1)COCC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C20H24N2O5/c1-13-4-3-5-14(2)22(13)20(23)11-24-10-16-9-18(27-21-16)15-6-7-17-19(8-15)26-12-25-17/h6-9,13-14H,3-5,10-12H2,1-2H3/t13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=121.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.12578  SlogP: 3.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244505  Sterimol/B1: 2.47152  Sterimol/B2: 3.10393  Sterimol/B3: 4.01409
  Sterimol/B4: 7.71022  Sterimol/L: 20.2423 
 
 Surface and Volume Properties
  Accessible surface: 642.839  Positive charged surface: 440.82  Negative charged surface: 202.018  Volume: 348.625
  Hydrophobic surface: 496.083  Hydrophilic surface: 146.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.