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IFLAB-ZINC02694407

 MMsINC code: MMs01994622
Type: Neutral
Formula: C17H27NO3
SMILES:   O1CCN(CC1)CC(O)COc1ccccc1C(CC)C
InChI:   InChI=1/C17H27NO3/c1-3-14(2)16-6-4-5-7-17(16)21-13-15(19)12-18-8-10-20-11-9-18/h4-7,14-15,19H,3,8-13H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -3.12822  SlogP: 2.272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670111  Sterimol/B1: 1.969  Sterimol/B2: 2.54237  Sterimol/B3: 4.86962
  Sterimol/B4: 8.84449  Sterimol/L: 15.648 
 
 Surface and Volume Properties
  Accessible surface: 579.785  Positive charged surface: 444.665  Negative charged surface: 135.12  Volume: 307.5
  Hydrophobic surface: 482.767  Hydrophilic surface: 97.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01994623
IFLAB-ZINC02694407