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CHEMBRIDGE-ZINC04870104

 MMsINC code: MMs00807476
Type: Neutral
Formula: C18H27NO2
SMILES:   O(CCCN1CCC(CC1)C)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C18H27NO2/c1-3-18(20)16-5-7-17(8-6-16)21-14-4-11-19-12-9-15(2)10-13-19/h5-8,15H,3-4,9-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.419 g/mol  logS: -3.31833  SlogP: 3.7801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190625  Sterimol/B1: 2.75582  Sterimol/B2: 2.88845  Sterimol/B3: 3.434
  Sterimol/B4: 5.48305  Sterimol/L: 20.5213 
 
 Surface and Volume Properties
  Accessible surface: 595.908  Positive charged surface: 445.472  Negative charged surface: 150.437  Volume: 312.875
  Hydrophobic surface: 515.79  Hydrophilic surface: 80.118
 
 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


MMs00807477
CHEMBRIDGE-ZINC04870104