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CHEMBLOCK-ZINC00053642

 MMsINC code: MMs00490377
Type: Neutral
Formula: C13H21NO2
SMILES:   OC(=O)C12CC3(CC(C1)(CC(N)(C2)C3)C)C
InChI:   InChI=1/C13H21NO2/c1-10-3-11(2)5-12(4-10,9(15)16)8-13(14,6-10)7-11/h3-8,14H2,1-2H3,(H,15,16)/t10-,11+,12+,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -2.06247  SlogP: 2.1489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.748373  Sterimol/B1: 2.12766  Sterimol/B2: 2.68862  Sterimol/B3: 5.95354
  Sterimol/B4: 7.18046  Sterimol/L: 10.6055 
 
 Surface and Volume Properties
  Accessible surface: 408.263  Positive charged surface: 297.689  Negative charged surface: 110.574  Volume: 223
  Hydrophobic surface: 236.099  Hydrophilic surface: 172.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.