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IBS-ZINC05142216

 MMsINC code: MMs01924186
Type: Neutral
Formula: C24H27NO4
SMILES:   O1c2c(ccc(O)c2CN2CCCCCC2)C(=O)C(c2ccc(OC)cc2)=C1C
InChI:   InChI=1/C24H27NO4/c1-16-22(17-7-9-18(28-2)10-8-17)23(27)19-11-12-21(26)20(24(19)29-16)15-25-13-5-3-4-6-14-25/h7-12,26H,3-6,13-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.483 g/mol  logS: -5.08124  SlogP: 5.0495  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729062  Sterimol/B1: 2.49589  Sterimol/B2: 4.16693  Sterimol/B3: 5.49773
  Sterimol/B4: 7.22917  Sterimol/L: 17.9266 
 
 Surface and Volume Properties
  Accessible surface: 655.984  Positive charged surface: 463.835  Negative charged surface: 192.149  Volume: 385.75
  Hydrophobic surface: 565.249  Hydrophilic surface: 90.735
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01924187
IBS-ZINC05142216