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CHEMBRIDGE-ZINC02932469

 MMsINC code: MMs00742271
Type: Neutral
Formula: C17H27NO2
SMILES:   O1CCN(CC1)CCCCOc1ccc(cc1)C(C)C
InChI:   InChI=1/C17H27NO2/c1-15(2)16-5-7-17(8-6-16)20-12-4-3-9-18-10-13-19-14-11-18/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)=68.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.53253  SlogP: 3.3012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032039  Sterimol/B1: 2.48853  Sterimol/B2: 2.90163  Sterimol/B3: 4.63562
  Sterimol/B4: 5.91437  Sterimol/L: 18.8709 
 
 Surface and Volume Properties
  Accessible surface: 585.133  Positive charged surface: 456.736  Negative charged surface: 128.397  Volume: 301.875
  Hydrophobic surface: 523.729  Hydrophilic surface: 61.404
 
 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


MMs00742272
CHEMBRIDGE-ZINC02932469