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MDPI-ZINC03846188

 MMsINC code: MMs02179638
Type: Neutral
Formula: C11H22O2
SMILES:   OC(CO)C1(CCC(C)C1(C)C)C
InChI:   InChI=1/C11H22O2/c1-8-5-6-11(4,9(13)7-12)10(8,2)3/h8-9,12-13H,5-7H2,1-4H3/t8-,9+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.59204  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302766  Sterimol/B1: 3.25767  Sterimol/B2: 3.92533  Sterimol/B3: 4.1547
  Sterimol/B4: 4.1587  Sterimol/L: 11.4323 
 
 Surface and Volume Properties
  Accessible surface: 376.487  Positive charged surface: 270.684  Negative charged surface: 105.802  Volume: 202.625
  Hydrophobic surface: 234.425  Hydrophilic surface: 142.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.