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NCID-ZINC01731175

 MMsINC code: MMs02354050
Type: Neutral
Formula: C17H27NO
SMILES:   OC(C(CN(C)C)C)(CC=C(C)C)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-14(2)11-12-17(19,15(3)13-18(4)5)16-9-7-6-8-10-16/h6-11,15,19H,12-13H2,1-5H3/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.409 g/mol  logS: -2.80973  SlogP: 3.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185197  Sterimol/B1: 2.08445  Sterimol/B2: 3.61251  Sterimol/B3: 3.84139
  Sterimol/B4: 8.48848  Sterimol/L: 14.1168 
 
 Surface and Volume Properties
  Accessible surface: 507.749  Positive charged surface: 383.492  Negative charged surface: 124.257  Volume: 296.5
  Hydrophobic surface: 458.961  Hydrophilic surface: 48.788
 
 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


MMs02354051
NCID-ZINC01731175