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NCID-ZINC01641269

 MMsINC code: MMs02283252
Type: Neutral
Formula: C17H27NO
SMILES:   OC(C(CN1CCCCC1)C)(CC)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-3-17(19,16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15,19H,3,5,8-9,12-14H2,1-2H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.74046  SlogP: 3.7177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12674  Sterimol/B1: 2.14726  Sterimol/B2: 2.47258  Sterimol/B3: 4.99236
  Sterimol/B4: 7.09851  Sterimol/L: 14.7055 
 
 Surface and Volume Properties
  Accessible surface: 508.914  Positive charged surface: 372.076  Negative charged surface: 136.838  Volume: 291.125
  Hydrophobic surface: 448.929  Hydrophilic surface: 59.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02283253
NCID-ZINC01641269