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ASINEX-ZINC00778846

 MMsINC code: MMs00158352
Type: Neutral
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/h5-11,13,19-20,25H,12H2,1-4H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.65404  SlogP: 3.41222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18881  Sterimol/B1: 4.51281  Sterimol/B2: 4.57372  Sterimol/B3: 4.66347
  Sterimol/B4: 6.83034  Sterimol/L: 16.1006 
 
 Surface and Volume Properties
  Accessible surface: 665.943  Positive charged surface: 408.862  Negative charged surface: 257.082  Volume: 383
  Hydrophobic surface: 477.646  Hydrophilic surface: 188.297
 
 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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Ions/Tautomers related molecules


MMs00158355
ASINEX-ZINC00778846


MMs00158353
ASINEX-ZINC00778846


MMs00158354
ASINEX-ZINC00778846