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IBS-ZINC02399600

MMsINC code: MMs01851374

Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2c(ccc(O)c2CN2CCCCCC2)C(=O)C(Oc2ccccc2OC)=C1C
InChI:   InChI=1/C24H27NO5/c1-16-23(30-21-10-6-5-9-20(21)28-2)22(27)17-11-12-19(26)18(24(17)29-16)15-25-13-7-3-4-8-14-25/h5-6,9-12,26H,3-4,7-8,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.12249  SlogP: 4.9288  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0961464  Sterimol/B1: 3.42264  Sterimol/B2: 4.02035  Sterimol/B3: 4.45248
  Sterimol/B4: 8.26466  Sterimol/L: 16.3344 
 
 Surface and Volume Properties
  Accessible surface: 658.797  Positive charged surface: 457.928  Negative charged surface: 200.869  Volume: 394.375
  Hydrophobic surface: 568.812  Hydrophilic surface: 89.985
 
 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


MMs01851375
IBS-ZINC02399600