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CHEMBRIDGE-ZINC00283920

 MMsINC code: MMs00601147
Type: Neutral
Formula: C16H27NO2
SMILES:   O(CC(O)CNC(C)C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C16H27NO2/c1-11(2)15-7-6-13(5)8-16(15)19-10-14(18)9-17-12(3)4/h6-8,11-12,14,17-18H,9-10H2,1-5H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.397 g/mol  logS: -3.31891  SlogP: 2.85612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062279  Sterimol/B1: 1.969  Sterimol/B2: 3.28883  Sterimol/B3: 3.99633
  Sterimol/B4: 8.9288  Sterimol/L: 15.6579 
 
 Surface and Volume Properties
  Accessible surface: 578.252  Positive charged surface: 410.588  Negative charged surface: 167.665  Volume: 294.625
  Hydrophobic surface: 443.586  Hydrophilic surface: 134.666
 
 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


MMs00601148
CHEMBRIDGE-ZINC00283920