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PUBCHEM-ZINC03609195

 MMsINC code: MMs03021256
Type: Neutral
Formula: C14H23NO
SMILES:   OC(C(CN(C)C)c1ccccc1)(CC)C
InChI:   InChI=1/C14H23NO/c1-5-14(2,16)13(11-15(3)4)12-9-7-6-8-10-12/h6-10,13,16H,5,11H2,1-4H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.344 g/mol  logS: -1.84601  SlogP: 2.4928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.466202  Sterimol/B1: 2.36489  Sterimol/B2: 2.62887  Sterimol/B3: 5.61075
  Sterimol/B4: 7.72971  Sterimol/L: 10.1796 
 
 Surface and Volume Properties
  Accessible surface: 450.56  Positive charged surface: 339.112  Negative charged surface: 111.448  Volume: 246.625
  Hydrophobic surface: 385.616  Hydrophilic surface: 64.944
 
 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


MMs03021257
PUBCHEM-ZINC03609195