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PUBCHEM-ZINC04534084

 MMsINC code: MMs03130889
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC(C)C)c1ccccc1CCC=C
InChI:   InChI=1/C16H25NO2/c1-4-5-8-14-9-6-7-10-16(14)19-12-15(18)11-17-13(2)3/h4,6-7,9-10,13,15,17-18H,1,5,8,11-12H2,2-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -3.00761  SlogP: 2.54287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482592  Sterimol/B1: 2.69923  Sterimol/B2: 3.83188  Sterimol/B3: 5.0692
  Sterimol/B4: 7.25779  Sterimol/L: 15.4023 
 
 Surface and Volume Properties
  Accessible surface: 567.85  Positive charged surface: 379.659  Negative charged surface: 188.191  Volume: 290.375
  Hydrophobic surface: 428.498  Hydrophilic surface: 139.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03130890
PUBCHEM-ZINC04534084