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PUBCHEM-ZINC01999275

 MMsINC code: MMs02841755
Type: Neutral
Formula: C16H23NO3
SMILES:   Oc1ccccc1C(OCCCN1C(CCC1C)C)=O
InChI:   InChI=1/C16H23NO3/c1-12-8-9-13(2)17(12)10-5-11-20-16(19)14-6-3-4-7-15(14)18/h3-4,6-7,12-13,18H,5,8-11H2,1-2H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.71112  SlogP: 2.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423118  Sterimol/B1: 2.3606  Sterimol/B2: 3.07718  Sterimol/B3: 3.86792
  Sterimol/B4: 6.42005  Sterimol/L: 16.9249 
 
 Surface and Volume Properties
  Accessible surface: 554.552  Positive charged surface: 391.766  Negative charged surface: 162.785  Volume: 286.875
  Hydrophobic surface: 441.191  Hydrophilic surface: 113.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02841756
PUBCHEM-ZINC01999275