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PUBCHEM-ZINC05560971

 MMsINC code: MMs03307200
Type: Neutral
Formula: C16H25NO
SMILES:   Oc1cc(ccc1)C1(CCN(C)C1CC)CCC
InChI:   InChI=1/C16H25NO/c1-4-9-16(10-11-17(3)15(16)5-2)13-7-6-8-14(18)12-13/h6-8,12,15,18H,4-5,9-11H2,1-3H3/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.94221  SlogP: 3.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383191  Sterimol/B1: 2.17949  Sterimol/B2: 2.87432  Sterimol/B3: 5.76044
  Sterimol/B4: 7.96572  Sterimol/L: 11.7327 
 
 Surface and Volume Properties
  Accessible surface: 483.108  Positive charged surface: 351.078  Negative charged surface: 132.029  Volume: 269.875
  Hydrophobic surface: 381.687  Hydrophilic surface: 101.421
 
 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


MMs03307201
PUBCHEM-ZINC05560971