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ASINEX-ZINC00163947

 MMsINC code: MMs00083352
Type: Neutral
Formula: C16H23NO
SMILES:   OC1CC(NC2(C1)CCCCC2)c1ccccc1
InChI:   InChI=1/C16H23NO/c18-14-11-15(13-7-3-1-4-8-13)17-16(12-14)9-5-2-6-10-16/h1,3-4,7-8,14-15,17-18H,2,5-6,9-12H2/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.94636  SlogP: 3.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236668  Sterimol/B1: 3.44495  Sterimol/B2: 3.56472  Sterimol/B3: 4.22471
  Sterimol/B4: 6.99994  Sterimol/L: 12.5249 
 
 Surface and Volume Properties
  Accessible surface: 474.483  Positive charged surface: 329.885  Negative charged surface: 144.599  Volume: 261.625
  Hydrophobic surface: 421.061  Hydrophilic surface: 53.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00083353
ASINEX-ZINC00163947