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IBS-ZINC02589944

 MMsINC code: MMs01869613
Type: Neutral
Formula: C23H24N2O5
SMILES:   O(c1c[nH]nc1-c1ccc(OCC(C)=C)cc1O)c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C23H24N2O5/c1-4-11-28-23(27)16-5-7-17(8-6-16)30-21-13-24-25-22(21)19-10-9-18(12-20(19)26)29-14-15(2)3/h5-10,12-13,26H,2,4,11,14H2,1,3H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=111.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.11113  SlogP: 5.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023732  Sterimol/B1: 2.67283  Sterimol/B2: 3.85615  Sterimol/B3: 4.73518
  Sterimol/B4: 8.6917  Sterimol/L: 22.7475 
 
 Surface and Volume Properties
  Accessible surface: 743.333  Positive charged surface: 475.937  Negative charged surface: 267.396  Volume: 394.5
  Hydrophobic surface: 517.287  Hydrophilic surface: 226.046
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.