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IFLAB-ZINC04304958

 MMsINC code: MMs02038027
Type: Neutral
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CC(O)COc1cccc(C)c1C
InChI:   InChI=1/C15H23NO3/c1-12-4-3-5-15(13(12)2)19-11-14(17)10-16-6-8-18-9-7-16/h3-5,14,17H,6-11H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.716 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: 0.03976  Sterimol/B1: 3.1212  Sterimol/B2: 3.28557  Sterimol/B3: 3.68921
  Sterimol/B4: 5.61519  Sterimol/L: 16.8016 
 
 Surface and Volume Properties
  Accessible surface: 539.322  Positive charged surface: 404.456  Negative charged surface: 134.866  Volume: 273.125
  Hydrophobic surface: 481.414  Hydrophilic surface: 57.908
 
 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


MMs02038028
IFLAB-ZINC04304958