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PUBCHEM-ZINC04906847

 MMsINC code: MMs03182722
Type: Neutral
Formula: C16H25NO
SMILES:   O(CCN1CC(CCC1)C)c1ccc(cc1)CC
InChI:   InChI=1/C16H25NO/c1-3-15-6-8-16(9-7-15)18-12-11-17-10-4-5-14(2)13-17/h6-9,14H,3-5,10-13H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -3.27821  SlogP: 3.35967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749512  Sterimol/B1: 3.30912  Sterimol/B2: 3.68339  Sterimol/B3: 4.03433
  Sterimol/B4: 4.77049  Sterimol/L: 17.1315 
 
 Surface and Volume Properties
  Accessible surface: 537.268  Positive charged surface: 400.791  Negative charged surface: 136.477  Volume: 277
  Hydrophobic surface: 487.998  Hydrophilic surface: 49.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03182723
PUBCHEM-ZINC04906847