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IBS-ZINC06623827

 MMsINC code: MMs01957728
Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2c(ccc(OC)c2OC)C(C)=C(CC(=O)NC(CCc2ccccc2)C)C1=O
InChI:   InChI=1/C24H27NO5/c1-15(10-11-17-8-6-5-7-9-17)25-21(26)14-19-16(2)18-12-13-20(28-3)23(29-4)22(18)30-24(19)27/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.62459  SlogP: 3.92387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464816  Sterimol/B1: 2.65552  Sterimol/B2: 3.09862  Sterimol/B3: 4.55104
  Sterimol/B4: 6.80189  Sterimol/L: 21.3472 
 
 Surface and Volume Properties
  Accessible surface: 722.546  Positive charged surface: 495.344  Negative charged surface: 227.202  Volume: 400.625
  Hydrophobic surface: 612.722  Hydrophilic surface: 109.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.