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PUBCHEM-ZINC03620988

 MMsINC code: MMs03024241
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCN(CC1)CCOc1ccc(cc1C(=O)CC)C
InChI:   InChI=1/C16H23NO3/c1-3-15(18)14-12-13(2)4-5-16(14)20-11-8-17-6-9-19-10-7-17/h4-5,12H,3,6-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.61259  SlogP: 2.29872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103335  Sterimol/B1: 2.26502  Sterimol/B2: 3.65145  Sterimol/B3: 4.38659
  Sterimol/B4: 9.05779  Sterimol/L: 14.3655 
 
 Surface and Volume Properties
  Accessible surface: 544.633  Positive charged surface: 426.334  Negative charged surface: 118.298  Volume: 286.75
  Hydrophobic surface: 488.325  Hydrophilic surface: 56.308
 
 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


MMs03024242
PUBCHEM-ZINC03620988