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CHEMBRIDGE-ZINC02836990

 MMsINC code: MMs00723128
Type: Neutral
Formula: C18H23NO2
SMILES:   OC(=O)CCc1n(CCCC)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C18H23NO2/c1-3-4-13-19-16(10-12-18(20)21)9-11-17(19)15-7-5-14(2)6-8-15/h5-9,11H,3-4,10,12-13H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.70112  SlogP: 4.54719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505473  Sterimol/B1: 2.31316  Sterimol/B2: 2.49561  Sterimol/B3: 3.90598
  Sterimol/B4: 9.09356  Sterimol/L: 16.3599 
 
 Surface and Volume Properties
  Accessible surface: 548.68  Positive charged surface: 341.466  Negative charged surface: 207.214  Volume: 300.5
  Hydrophobic surface: 419.221  Hydrophilic surface: 129.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00723129
CHEMBRIDGE-ZINC02836990