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CHEMBRIDGE-ZINC04845317

 MMsINC code: MMs00801684
Type: Neutral
Formula: C16H23NO2
SMILES:   O(CCN(CC=C)CC=C)c1ccccc1OCC
InChI:   InChI=1/C16H23NO2/c1-4-11-17(12-5-2)13-14-19-16-10-8-7-9-15(16)18-6-3/h4-5,7-10H,1-2,6,11-14H2,3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.7032  SlogP: 3.1381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730641  Sterimol/B1: 2.08597  Sterimol/B2: 3.39554  Sterimol/B3: 3.63868
  Sterimol/B4: 8.89274  Sterimol/L: 13.892 
 
 Surface and Volume Properties
  Accessible surface: 559.366  Positive charged surface: 387.701  Negative charged surface: 171.666  Volume: 287
  Hydrophobic surface: 433.763  Hydrophilic surface: 125.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00801685
CHEMBRIDGE-ZINC04845317