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ENAMINE-ZINC05632353

 MMsINC code: MMs01629003
Type: Neutral
Formula: C15H23NO
SMILES:   O=C(C(C)(C)C)C(N(C)C)Cc1ccccc1
InChI:   InChI=1/C15H23NO/c1-15(2,3)14(17)13(16(4)5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-5H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.26182  SlogP: 2.77447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233493  Sterimol/B1: 2.4986  Sterimol/B2: 3.45088  Sterimol/B3: 4.65363
  Sterimol/B4: 6.76142  Sterimol/L: 12.003 
 
 Surface and Volume Properties
  Accessible surface: 451.813  Positive charged surface: 312.614  Negative charged surface: 139.199  Volume: 260.875
  Hydrophobic surface: 393.736  Hydrophilic surface: 58.077
 
 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


MMs01629004
ENAMINE-ZINC05632353