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PUBCHEM-ZINC04988637

 MMsINC code: MMs03187950
Type: Neutral
Formula: C15H23NO
SMILES:   O(C)c1ccc(cc1)CN(CC1CC1)CCC
InChI:   InChI=1/C15H23NO/c1-3-10-16(11-13-4-5-13)12-14-6-8-15(17-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.4644  SlogP: 3.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974184  Sterimol/B1: 2.03874  Sterimol/B2: 2.82174  Sterimol/B3: 4.23288
  Sterimol/B4: 8.35678  Sterimol/L: 14.8596 
 
 Surface and Volume Properties
  Accessible surface: 511.919  Positive charged surface: 378.299  Negative charged surface: 133.62  Volume: 264.875
  Hydrophobic surface: 430.635  Hydrophilic surface: 81.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03187951
PUBCHEM-ZINC04988637