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MDPI-ZINC03845477

 MMsINC code: MMs02178806
Type: Neutral
Formula: C11H18O2
SMILES:   O=C1C2(CCC(C2(C)C)C1CO)C
InChI:   InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)9(13)7(8)6-12/h7-8,12H,4-6H2,1-3H3/t7-,8-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -1.75729  SlogP: 1.6201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.493251  Sterimol/B1: 2.3053  Sterimol/B2: 3.48555  Sterimol/B3: 5.21223
  Sterimol/B4: 6.01993  Sterimol/L: 9.89695 
 
 Surface and Volume Properties
  Accessible surface: 365.684  Positive charged surface: 252.385  Negative charged surface: 113.299  Volume: 189.375
  Hydrophobic surface: 239.185  Hydrophilic surface: 126.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.