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PUBCHEM-ZINC03875521

 MMsINC code: MMs03083054
Type: Tautomer
Formula: C14H22O
SMILES:   O=C(\C=C/C1C(C)(C)C(CC=C1C)C)C
InChI:   InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h6,8-9,11,13H,7H2,1-5H3/b9-8-/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.329 g/mol  logS: -4.26153  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183648  Sterimol/B1: 2.5136  Sterimol/B2: 3.29808  Sterimol/B3: 4.57927
  Sterimol/B4: 5.75488  Sterimol/L: 12.191 
 
 Surface and Volume Properties
  Accessible surface: 424.739  Positive charged surface: 285.958  Negative charged surface: 138.781  Volume: 232.5
  Hydrophobic surface: 345.419  Hydrophilic surface: 79.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03083053
PUBCHEM-ZINC03875521