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NCID-ZINC01646242

 MMsINC code: MMs02286894
Type: Neutral
Formula: C12H22O
SMILES:   O=C(\C(=C\C(C)(C)C)\C)C(C)(C)C
InChI:   InChI=1/C12H22O/c1-9(8-11(2,3)4)10(13)12(5,6)7/h8H,1-7H3/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -2.9238  SlogP: 3.594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.241794  Sterimol/B1: 2.32142  Sterimol/B2: 3.38451  Sterimol/B3: 3.65165
  Sterimol/B4: 6.53225  Sterimol/L: 10.836 
 
 Surface and Volume Properties
  Accessible surface: 393.847  Positive charged surface: 266.052  Negative charged surface: 127.796  Volume: 212.25
  Hydrophobic surface: 285.578  Hydrophilic surface: 108.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.