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CHEMBRIDGE-ZINC04842945

 MMsINC code: MMs00800345
Type: Neutral
Formula: C17H25NO2
SMILES:   O(CCN1CCC(CC1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C17H25NO2/c1-3-17(19)15-4-6-16(7-5-15)20-13-12-18-10-8-14(2)9-11-18/h4-7,14H,3,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.392 g/mol  logS: -3.11656  SlogP: 3.39  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674068  Sterimol/B1: 2.83181  Sterimol/B2: 3.42312  Sterimol/B3: 4.77311
  Sterimol/B4: 5.08276  Sterimol/L: 17.7907 
 
 Surface and Volume Properties
  Accessible surface: 564.317  Positive charged surface: 419.243  Negative charged surface: 145.074  Volume: 293.25
  Hydrophobic surface: 486.577  Hydrophilic surface: 77.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00800346
CHEMBRIDGE-ZINC04842945