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CHEMBRIDGE-ZINC02931033

 MMsINC code: MMs00741948
Type: Neutral
Formula: C16H27NO2
SMILES:   O(C(CCC(NCCOC)C)C)c1ccccc1C
InChI:   InChI=1/C16H27NO2/c1-13-7-5-6-8-16(13)19-15(3)10-9-14(2)17-11-12-18-4/h5-8,14-15,17H,9-12H2,1-4H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -2.56327  SlogP: 3.16702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712527  Sterimol/B1: 2.45719  Sterimol/B2: 3.30572  Sterimol/B3: 4.77917
  Sterimol/B4: 6.43942  Sterimol/L: 16.4737 
 
 Surface and Volume Properties
  Accessible surface: 573.427  Positive charged surface: 441.172  Negative charged surface: 132.255  Volume: 296.375
  Hydrophobic surface: 517.915  Hydrophilic surface: 55.512
 
 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


MMs00741949
CHEMBRIDGE-ZINC02931033