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ASINEX-ZINC04659026

 MMsINC code: MMs00358152
Type: Tautomer
Formula: C20H25NO6
SMILES:   O(C)c1cc(ccc1O)C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C
InChI:   InChI=1/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-14(22)15(10-13)25-5/h8-10,16,18,22H,6-7H2,1-5H3/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.421 g/mol  logS: -3.38078  SlogP: 2.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300504  Sterimol/B1: 2.74773  Sterimol/B2: 6.43331  Sterimol/B3: 6.59058
  Sterimol/B4: 7.24709  Sterimol/L: 15.2847 
 
 Surface and Volume Properties
  Accessible surface: 628.672  Positive charged surface: 470.411  Negative charged surface: 158.261  Volume: 356.5
  Hydrophobic surface: 480.865  Hydrophilic surface: 147.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00358150
ASINEX-ZINC04659026