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ASINEX-ZINC02709666

 MMsINC code: MMs00276726
Type: Neutral
Formula: C16H23NO5
SMILES:   O1CCN(CC1)CC(O)COc1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C16H23NO5/c1-12(18)13-3-4-15(16(9-13)20-2)22-11-14(19)10-17-5-7-21-8-6-17/h3-4,9,14,19H,5-8,10-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -1.78474  SlogP: 0.9697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033768  Sterimol/B1: 2.01898  Sterimol/B2: 3.01807  Sterimol/B3: 4.01538
  Sterimol/B4: 8.34546  Sterimol/L: 17.7309 
 
 Surface and Volume Properties
  Accessible surface: 584.876  Positive charged surface: 449.719  Negative charged surface: 135.157  Volume: 299.125
  Hydrophobic surface: 473.307  Hydrophilic surface: 111.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00276727
ASINEX-ZINC02709666