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IBS-ZINC04086582

 MMsINC code: MMs01879790
Type: Neutral
Formula: C23H21NO5
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCC(O)c2ccccc2)C1=O
InChI:   InChI=1/C23H21NO5/c1-13-12-28-20-10-21-17(8-16(13)20)14(2)18(23(27)29-21)9-22(26)24-11-19(25)15-6-4-3-5-7-15/h3-8,10,12,19,25H,9,11H2,1-2H3,(H,24,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.423 g/mol  logS: -6.33664  SlogP: 3.76912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062483  Sterimol/B1: 2.28026  Sterimol/B2: 3.86977  Sterimol/B3: 4.06339
  Sterimol/B4: 7.74685  Sterimol/L: 20.1314 
 
 Surface and Volume Properties
  Accessible surface: 670.966  Positive charged surface: 374.627  Negative charged surface: 290.533  Volume: 367.75
  Hydrophobic surface: 530.585  Hydrophilic surface: 140.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.