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IBS-ZINC06624088

 MMsINC code: MMs01958049
Type: Neutral
Formula: C24H24N2O5
SMILES:   O1c2c(C(=CC1=O)C)c(OCC(=O)NCCc1c3cc(OC)ccc3[nH]c1)cc(c2)C
InChI:   InChI=1/C24H24N2O5/c1-14-8-20(24-15(2)10-23(28)31-21(24)9-14)30-13-22(27)25-7-6-16-12-26-19-5-4-17(29-3)11-18(16)19/h4-5,8-12,26H,6-7,13H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.465 g/mol  logS: -5.96792  SlogP: 3.54489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800494  Sterimol/B1: 2.213  Sterimol/B2: 3.59337  Sterimol/B3: 6.33042
  Sterimol/B4: 8.32951  Sterimol/L: 19.6235 
 
 Surface and Volume Properties
  Accessible surface: 717.135  Positive charged surface: 476.478  Negative charged surface: 236.387  Volume: 396.5
  Hydrophobic surface: 549.342  Hydrophilic surface: 167.793
 
 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.