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ENAMINE-ZINC02692854

 MMsINC code: MMs01285780
Type: Tautomer
Formula: C18H23NO3
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H23NO3/c1-14(15-6-4-3-5-7-15)19-12-16(20)13-22-18-10-8-17(21-2)9-11-18/h3-11,14,16,19-20H,12-13H2,1-2H3/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.386 g/mol  logS: -3.14515  SlogP: 2.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370043  Sterimol/B1: 2.17811  Sterimol/B2: 2.28944  Sterimol/B3: 5.28279
  Sterimol/B4: 5.99664  Sterimol/L: 20.1171 
 
 Surface and Volume Properties
  Accessible surface: 604.501  Positive charged surface: 407.741  Negative charged surface: 196.76  Volume: 311.5
  Hydrophobic surface: 519.923  Hydrophilic surface: 84.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01285779
ENAMINE-ZINC02692854