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IBS-ZINC04084502

 MMsINC code: MMs01879203
Type: Neutral
Formula: C23H19NO6
SMILES:   O1c2c(cc3c(occ3C)c2)C(C)=C(CC(=O)NCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H19NO6/c1-12-10-27-19-8-20-16(6-15(12)19)13(2)17(23(26)30-20)7-22(25)24-9-14-3-4-18-21(5-14)29-11-28-18/h3-6,8,10H,7,9,11H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -6.49428  SlogP: 4.13532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023534  Sterimol/B1: 2.22887  Sterimol/B2: 2.944  Sterimol/B3: 3.53967
  Sterimol/B4: 7.28469  Sterimol/L: 21.7489 
 
 Surface and Volume Properties
  Accessible surface: 666.565  Positive charged surface: 401.054  Negative charged surface: 259.706  Volume: 365.75
  Hydrophobic surface: 502.8  Hydrophilic surface: 163.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.