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PUBCHEM-ZINC03609867

MMsINC code: MMs03021585

Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC(C)(C)C)c1ccccc1C1CC1
InChI:   InChI=1/C16H25NO2/c1-16(2,3)17-10-13(18)11-19-15-7-5-4-6-14(15)12-8-9-12/h4-7,12-13,17-18H,8-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -3.07016  SlogP: 2.6918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490943  Sterimol/B1: 2.40569  Sterimol/B2: 4.61316  Sterimol/B3: 4.83628
  Sterimol/B4: 5.42111  Sterimol/L: 15.8967 
 
 Surface and Volume Properties
  Accessible surface: 554.539  Positive charged surface: 368.635  Negative charged surface: 185.904  Volume: 288.5
  Hydrophobic surface: 403.996  Hydrophilic surface: 150.543
 
 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


MMs03021586
PUBCHEM-ZINC03609867