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ENAMINE-ZINC00064553

 MMsINC code: MMs01222774
Type: Tautomer
Formula: C15H23NO3
SMILES:   O1CCN(CC1)CC(O)COc1cc(C)c(cc1)C
InChI:   InChI=1/C15H23NO3/c1-12-3-4-15(9-13(12)2)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)=94.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.36993  SlogP: 1.37534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344385  Sterimol/B1: 2.9261  Sterimol/B2: 2.99154  Sterimol/B3: 4.09359
  Sterimol/B4: 5.02117  Sterimol/L: 16.9878 
 
 Surface and Volume Properties
  Accessible surface: 540.667  Positive charged surface: 402.959  Negative charged surface: 137.708  Volume: 275.375
  Hydrophobic surface: 478.061  Hydrophilic surface: 62.606
 
 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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Parent related molecule:


MMs01222773
ENAMINE-ZINC00064553