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ASINEX-ZINC05045666

 MMsINC code: MMs00440348
Type: Neutral
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc(ccc1C)C
InChI:   InChI=1/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,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)=88.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.05648  SlogP: 1.37534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449527  Sterimol/B1: 2.02797  Sterimol/B2: 2.98939  Sterimol/B3: 4.02129
  Sterimol/B4: 7.58129  Sterimol/L: 15.8902 
 
 Surface and Volume Properties
  Accessible surface: 536.46  Positive charged surface: 405.726  Negative charged surface: 130.734  Volume: 274
  Hydrophobic surface: 482.026  Hydrophilic surface: 54.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00440349
ASINEX-ZINC05045666