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CHEMBRIDGE-ZINC02901050

 MMsINC code: MMs00739017
Type: Neutral
Formula: C17H29NO
SMILES:   O(CCCCCCNCCCC)c1cc(ccc1)C
InChI:   InChI=1/C17H29NO/c1-3-4-12-18-13-7-5-6-8-14-19-17-11-9-10-16(2)15-17/h9-11,15,18H,3-8,12-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.425 g/mol  logS: -3.5274  SlogP: 4.32392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103235  Sterimol/B1: 2.4285  Sterimol/B2: 2.44286  Sterimol/B3: 3.92696
  Sterimol/B4: 4.02766  Sterimol/L: 23.081 
 
 Surface and Volume Properties
  Accessible surface: 626.23  Positive charged surface: 474.609  Negative charged surface: 151.621  Volume: 307.875
  Hydrophobic surface: 577.391  Hydrophilic surface: 48.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00739018
CHEMBRIDGE-ZINC02901050