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PUBCHEM-ZINC04828144

 MMsINC code: MMs03176371
Type: Neutral
Formula: C17H25NO
SMILES:   OC1(CC(N2CCCCC2)CCC1)c1ccccc1
InChI:   InChI=1/C17H25NO/c19-17(15-8-3-1-4-9-15)11-7-10-16(14-17)18-12-5-2-6-13-18/h1,3-4,8-9,16,19H,2,5-7,10-14H2/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.393 g/mol  logS: -2.76386  SlogP: 3.6142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166075  Sterimol/B1: 3.40807  Sterimol/B2: 3.46613  Sterimol/B3: 3.6129
  Sterimol/B4: 5.77415  Sterimol/L: 13.9308 
 
 Surface and Volume Properties
  Accessible surface: 479.163  Positive charged surface: 351.527  Negative charged surface: 127.636  Volume: 276.25
  Hydrophobic surface: 466.975  Hydrophilic surface: 12.188
 
 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


MMs03176372
PUBCHEM-ZINC04828144