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PUBCHEM-ZINC04891303

 MMsINC code: MMs03181962
Type: Neutral
Formula: C15H25NO
SMILES:   OC(CCN(CC)CC)(CC)c1ccccc1
InChI:   InChI=1/C15H25NO/c1-4-15(17,12-13-16(5-2)6-3)14-10-8-7-9-11-14/h7-11,17H,4-6,12-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -2.43896  SlogP: 3.3276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120701  Sterimol/B1: 2.44479  Sterimol/B2: 3.68015  Sterimol/B3: 3.73892
  Sterimol/B4: 7.33006  Sterimol/L: 13.25 
 
 Surface and Volume Properties
  Accessible surface: 499.234  Positive charged surface: 348.241  Negative charged surface: 150.993  Volume: 266
  Hydrophobic surface: 404.634  Hydrophilic surface: 94.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03181963
PUBCHEM-ZINC04891303