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IBS-ZINC04039952

 MMsINC code: MMs01876692
Type: Neutral
Formula: C21H22N2O5
SMILES:   O(c1cn[nH]c1-c1ccc(OCC)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C21H22N2O5/c1-3-11-27-21(25)14-5-7-15(8-6-14)28-19-13-22-23-20(19)17-10-9-16(26-4-2)12-18(17)24/h5-10,12-13,24H,3-4,11H2,1-2H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=95.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -4.92516  SlogP: 4.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414249  Sterimol/B1: 3.33795  Sterimol/B2: 3.4752  Sterimol/B3: 4.28337
  Sterimol/B4: 7.1744  Sterimol/L: 22.1023 
 
 Surface and Volume Properties
  Accessible surface: 698.122  Positive charged surface: 473.463  Negative charged surface: 224.658  Volume: 364.875
  Hydrophobic surface: 511.436  Hydrophilic surface: 186.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.