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CHEMBRIDGE-ZINC04841748

 MMsINC code: MMs00798989
Type: Neutral
Formula: C16H23NO3
SMILES:   O1C(CN(CC1C)CCOc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C16H23NO3/c1-12-10-17(11-13(2)20-12)8-9-19-16-6-4-15(5-7-16)14(3)18/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.59132  SlogP: 2.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096878  Sterimol/B1: 2.36982  Sterimol/B2: 2.86132  Sterimol/B3: 5.16332
  Sterimol/B4: 5.97677  Sterimol/L: 16.8157 
 
 Surface and Volume Properties
  Accessible surface: 544.851  Positive charged surface: 379.401  Negative charged surface: 165.45  Volume: 285.875
  Hydrophobic surface: 447.04  Hydrophilic surface: 97.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00798990
CHEMBRIDGE-ZINC04841748