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CHEMBRIDGE-ZINC04856085

 MMsINC code: MMs00803571
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CN1CC(CCC1)C)c1ccccc1C
InChI:   InChI=1/C16H25NO2/c1-13-6-5-9-17(10-13)11-15(18)12-19-16-8-4-3-7-14(16)2/h3-4,7-8,13,15,18H,5-6,9-12H2,1-2H3/t13-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -2.247  SlogP: 2.46662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528594  Sterimol/B1: 2.19126  Sterimol/B2: 2.83607  Sterimol/B3: 4.2578
  Sterimol/B4: 6.29361  Sterimol/L: 16.3972 
 
 Surface and Volume Properties
  Accessible surface: 540.643  Positive charged surface: 395.305  Negative charged surface: 145.338  Volume: 283.25
  Hydrophobic surface: 478.376  Hydrophilic surface: 62.267
 
 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


MMs00803572
CHEMBRIDGE-ZINC04856085