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ASINEX-ZINC00778846

 MMsINC code: MMs00158353
Type: Tautomer
Formula: C23H25NO5
SMILES:   O(C)c1cc(ccc1O)C1N(CC(C)C)C(=O)C(O)=C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C23H25NO5/c1-13(2)12-24-20(16-9-10-17(25)18(11-16)29-4)19(22(27)23(24)28)21(26)15-7-5-14(3)6-8-15/h5-11,13,20,25,27H,12H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.7557  SlogP: 4.03902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321377  Sterimol/B1: 2.96691  Sterimol/B2: 3.48507  Sterimol/B3: 6.89697
  Sterimol/B4: 8.27314  Sterimol/L: 14.7731 
 
 Surface and Volume Properties
  Accessible surface: 654.349  Positive charged surface: 418.115  Negative charged surface: 236.235  Volume: 382.5
  Hydrophobic surface: 454.083  Hydrophilic surface: 200.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00158352
ASINEX-ZINC00778846