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IBS-ZINC06624358

 MMsINC code: MMs01958414
Type: Neutral
Formula: C24H24N2O5
SMILES:   O1c2c(ccc(OCC(=O)NCCc3c4cc(OC)ccc4[nH]c3)c2C)C(=CC1=O)C
InChI:   InChI=1/C24H24N2O5/c1-14-10-23(28)31-24-15(2)21(7-5-18(14)24)30-13-22(27)25-9-8-16-12-26-20-6-4-17(29-3)11-19(16)20/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.65447  SlogP: 3.54489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052709  Sterimol/B1: 2.31891  Sterimol/B2: 4.70216  Sterimol/B3: 6.27351
  Sterimol/B4: 6.80094  Sterimol/L: 21.3935 
 
 Surface and Volume Properties
  Accessible surface: 739.203  Positive charged surface: 478.606  Negative charged surface: 255.194  Volume: 397.625
  Hydrophobic surface: 565.683  Hydrophilic surface: 173.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.