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CHEMBRIDGE-ZINC02451887

 MMsINC code: MMs00709359
Type: Neutral
Formula: C20H33NO2
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccccc1CC=C
InChI:   InChI=1/C20H33NO2/c1-7-10-16-11-8-9-12-18(16)23-14-17(22)13-21-20(5,6)15-19(2,3)4/h7-9,11-12,17,21-22H,1,10,13-15H2,2-6H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.88688  SlogP: 3.95917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575748  Sterimol/B1: 2.95902  Sterimol/B2: 3.69878  Sterimol/B3: 4.15276
  Sterimol/B4: 6.91356  Sterimol/L: 16.9937 
 
 Surface and Volume Properties
  Accessible surface: 625.363  Positive charged surface: 423.492  Negative charged surface: 201.871  Volume: 354.25
  Hydrophobic surface: 469.446  Hydrophilic surface: 155.917
 
 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


MMs00709360
CHEMBRIDGE-ZINC02451887