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IBS-ZINC02442764

 MMsINC code: MMs01866075
Type: Neutral
Formula: C15H25NO
SMILES:   O(C)c1ccc(cc1)C(CCC(C)C)CCN
InChI:   InChI=1/C15H25NO/c1-12(2)4-5-14(10-11-16)13-6-8-15(17-3)9-7-13/h6-9,12,14H,4-5,10-11,16H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -3.93952  SlogP: 3.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148951  Sterimol/B1: 2.9438  Sterimol/B2: 3.60034  Sterimol/B3: 3.74457
  Sterimol/B4: 8.78856  Sterimol/L: 13.237 
 
 Surface and Volume Properties
  Accessible surface: 513.367  Positive charged surface: 401.543  Negative charged surface: 111.824  Volume: 265.875
  Hydrophobic surface: 397.724  Hydrophilic surface: 115.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01866076
IBS-ZINC02442764