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PUBCHEM-ZINC06007577

 MMsINC code: MMs03485834
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCOc2c1cc(cc2)C(O)C(N1CCCCC1)C
InChI:   InChI=1/C16H23NO3/c1-12(17-7-3-2-4-8-17)16(18)13-5-6-14-15(11-13)20-10-9-19-14/h5-6,11-12,16,18H,2-4,7-10H2,1H3/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.38475  SlogP: 2.4611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717097  Sterimol/B1: 2.3418  Sterimol/B2: 2.69162  Sterimol/B3: 4.52281
  Sterimol/B4: 5.76069  Sterimol/L: 16.1342 
 
 Surface and Volume Properties
  Accessible surface: 511.755  Positive charged surface: 388.842  Negative charged surface: 122.913  Volume: 278.5
  Hydrophobic surface: 442.232  Hydrophilic surface: 69.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03485835
PUBCHEM-ZINC06007577