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ENAMINE-ZINC05128886

 MMsINC code: MMs01591482
Type: Neutral
Formula: C24H27NO5
SMILES:   O(C(=O)C)c1ccc(cc1)-c1cc(ccc1)C(OCC(=O)N1C(CCCC1C)C)=O
InChI:   InChI=1/C24H27NO5/c1-16-6-4-7-17(2)25(16)23(27)15-29-24(28)21-9-5-8-20(14-21)19-10-12-22(13-11-19)30-18(3)26/h5,8-14,16-17H,4,6-7,15H2,1-3H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -6.02166  SlogP: 4.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183731  Sterimol/B1: 2.27604  Sterimol/B2: 2.58843  Sterimol/B3: 4.92622
  Sterimol/B4: 7.61772  Sterimol/L: 22.513 
 
 Surface and Volume Properties
  Accessible surface: 721.736  Positive charged surface: 430.486  Negative charged surface: 279.389  Volume: 398.5
  Hydrophobic surface: 585.926  Hydrophilic surface: 135.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.