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ASINEX-ZINC04935950

 MMsINC code: MMs00405558
Type: Neutral
Formula: C18H33NO2
SMILES:   O(C(=O)CN1CCC(CC1)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H33NO2/c1-13(2)16-6-5-15(4)11-17(16)21-18(20)12-19-9-7-14(3)8-10-19/h13-17H,5-12H2,1-4H3/t15-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.467 g/mol  logS: -4.38454  SlogP: 3.7223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0847276  Sterimol/B1: 2.79538  Sterimol/B2: 4.40297  Sterimol/B3: 5.28545
  Sterimol/B4: 5.67713  Sterimol/L: 15.4899 
 
 Surface and Volume Properties
  Accessible surface: 582.907  Positive charged surface: 460.241  Negative charged surface: 122.665  Volume: 329.125
  Hydrophobic surface: 485.581  Hydrophilic surface: 97.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00405559
ASINEX-ZINC04935950