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ALFAAESAR-ZINC00157266

 MMsINC code: MMs00020313
Type: Neutral
Formula: C14H21NO
SMILES:   OC(CNC1CCCCC1)c1ccccc1
InChI:   InChI=1/C14H21NO/c16-14(12-7-3-1-4-8-12)11-15-13-9-5-2-6-10-13/h1,3-4,7-8,13-16H,2,5-6,9-11H2/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.39398  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800439  Sterimol/B1: 2.33882  Sterimol/B2: 3.6174  Sterimol/B3: 4.09711
  Sterimol/B4: 4.98321  Sterimol/L: 14.799 
 
 Surface and Volume Properties
  Accessible surface: 471.3  Positive charged surface: 325.738  Negative charged surface: 145.562  Volume: 238.625
  Hydrophobic surface: 421.66  Hydrophilic surface: 49.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00020314
ALFAAESAR-ZINC00157266