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NCID-ZINC05412130

 MMsINC code: MMs02460503
Type: Neutral
Formula: C19H33NO2
SMILES:   OC(=O)C(NC(C)(C)C)C12CC3(CC(C1)(CC(C2)(C3)C)C)C
InChI:   InChI=1/C19H33NO2/c1-15(2,3)20-13(14(21)22)19-10-16(4)7-17(5,11-19)9-18(6,8-16)12-19/h13,20H,7-12H2,1-6H3,(H,21,22)/t13-,16-,17+,18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.478 g/mol  logS: -5.59833  SlogP: 4.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295194  Sterimol/B1: 2.14768  Sterimol/B2: 5.26378  Sterimol/B3: 5.37422
  Sterimol/B4: 7.24775  Sterimol/L: 12.6094 
 
 Surface and Volume Properties
  Accessible surface: 526.224  Positive charged surface: 376.257  Negative charged surface: 149.967  Volume: 324.875
  Hydrophobic surface: 351.809  Hydrophilic surface: 174.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.