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ASINEX-ZINC00201386

 MMsINC code: MMs00091272
Type: Neutral
Formula: C17H27NO
SMILES:   OC(CCN1CCCCCC1)(CC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-2-17(19,16-10-6-5-7-11-16)12-15-18-13-8-3-4-9-14-18/h5-7,10-11,19H,2-4,8-9,12-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.74046  SlogP: 3.8618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944081  Sterimol/B1: 2.18123  Sterimol/B2: 2.4543  Sterimol/B3: 4.4674
  Sterimol/B4: 7.23164  Sterimol/L: 14.8315 
 
 Surface and Volume Properties
  Accessible surface: 519.428  Positive charged surface: 382.182  Negative charged surface: 137.246  Volume: 289.75
  Hydrophobic surface: 471.425  Hydrophilic surface: 48.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00091273
ASINEX-ZINC00201386