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CHEMBRIDGE-ZINC04842036

 MMsINC code: MMs00799299
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCN(CC1)CCCOc1ccc(cc1)C(=O)CC
InChI:   InChI=1/C16H23NO3/c1-2-16(18)14-4-6-15(7-5-14)20-11-3-8-17-9-12-19-13-10-17/h4-7H,2-3,8-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.34044  SlogP: 2.3804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211216  Sterimol/B1: 2.57911  Sterimol/B2: 3.01047  Sterimol/B3: 3.21124
  Sterimol/B4: 5.54726  Sterimol/L: 18.6526 
 
 Surface and Volume Properties
  Accessible surface: 557.935  Positive charged surface: 426.701  Negative charged surface: 131.234  Volume: 285.875
  Hydrophobic surface: 484.518  Hydrophilic surface: 73.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00799300
CHEMBRIDGE-ZINC04842036