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CHEMBRIDGE-ZINC04842982

 MMsINC code: MMs00800390
Type: Neutral
Formula: C16H23NO3
SMILES:   O1C(CN(CC1C)CCOc1ccccc1C(=O)C)C
InChI:   InChI=1/C16H23NO3/c1-12-10-17(11-13(2)20-12)8-9-19-16-7-5-4-6-15(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)=102.544 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: 0.143909  Sterimol/B1: 2.25078  Sterimol/B2: 4.65122  Sterimol/B3: 4.98787
  Sterimol/B4: 6.19381  Sterimol/L: 14.5264 
 
 Surface and Volume Properties
  Accessible surface: 529.812  Positive charged surface: 377.225  Negative charged surface: 152.587  Volume: 284.875
  Hydrophobic surface: 450.107  Hydrophilic surface: 79.705
 
 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


MMs00800391
CHEMBRIDGE-ZINC04842982