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CHEMBRIDGE-ZINC04850635

 MMsINC code: MMs00802933
Type: Neutral
Formula: C16H23NO
SMILES:   OC(C(NCC#CC(C)(C)C)C)c1ccccc1
InChI:   InChI=1/C16H23NO/c1-13(17-12-8-11-16(2,3)4)15(18)14-9-6-5-7-10-14/h5-7,9-10,13,15,17-18H,12H2,1-4H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -4.04476  SlogP: 2.84311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058354  Sterimol/B1: 2.20646  Sterimol/B2: 2.61284  Sterimol/B3: 4.48371
  Sterimol/B4: 5.65456  Sterimol/L: 17.1119 
 
 Surface and Volume Properties
  Accessible surface: 541.883  Positive charged surface: 347.168  Negative charged surface: 194.715  Volume: 276.625
  Hydrophobic surface: 394.343  Hydrophilic surface: 147.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00802934
CHEMBRIDGE-ZINC04850635