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ASINEX-ZINC04855388

 MMsINC code: MMs00384126
Type: Neutral
Formula: C24H25NO5
SMILES:   O1c2cc(ccc2OC1)C1N(CCCCCC)C(=O)C(O)=C1C(=O)c1ccccc1
InChI:   InChI=1/C24H25NO5/c1-2-3-4-8-13-25-21(17-11-12-18-19(14-17)30-15-29-18)20(23(27)24(25)28)22(26)16-9-6-5-7-10-16/h5-7,9-12,14,21,27H,2-4,8,13,15H2,1H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -5.89234  SlogP: 4.6694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217622  Sterimol/B1: 2.91854  Sterimol/B2: 5.31293  Sterimol/B3: 7.40315
  Sterimol/B4: 7.5264  Sterimol/L: 16.763 
 
 Surface and Volume Properties
  Accessible surface: 701.956  Positive charged surface: 452.817  Negative charged surface: 249.139  Volume: 394.5
  Hydrophobic surface: 519.1  Hydrophilic surface: 182.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00384128
ASINEX-ZINC04855388


MMs00384129
ASINEX-ZINC04855388


MMs00384127
ASINEX-ZINC04855388