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IBS-ZINC04084573

 MMsINC code: MMs01879244
Type: Neutral
Formula: C24H23NO5
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)NCc2ccc(OC)cc2)C1=O
InChI:   InChI=1/C24H23NO5/c1-13-15(3)29-21-11-22-19(9-18(13)21)14(2)20(24(27)30-22)10-23(26)25-12-16-5-7-17(28-4)8-6-16/h5-9,11H,10,12H2,1-4H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -6.90295  SlogP: 4.72364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215882  Sterimol/B1: 2.15721  Sterimol/B2: 3.26701  Sterimol/B3: 3.28597
  Sterimol/B4: 7.32  Sterimol/L: 23.308 
 
 Surface and Volume Properties
  Accessible surface: 697.326  Positive charged surface: 443.568  Negative charged surface: 247.953  Volume: 384.25
  Hydrophobic surface: 582.42  Hydrophilic surface: 114.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.