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MDPI-ZINC03851372

 MMsINC code: MMs02183273
Type: Neutral
Formula: C8H18O2
SMILES:   OC(C(C(O)C)C)CCC
InChI:   InChI=1/C8H18O2/c1-4-5-8(10)6(2)7(3)9/h6-10H,4-5H2,1-3H3/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.23 g/mol  logS: -0.96041  SlogP: 1.1643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115282  Sterimol/B1: 2.82116  Sterimol/B2: 3.1528  Sterimol/B3: 3.57727
  Sterimol/B4: 4.07975  Sterimol/L: 12.2166 
 
 Surface and Volume Properties
  Accessible surface: 362.053  Positive charged surface: 259.138  Negative charged surface: 102.915  Volume: 166.25
  Hydrophobic surface: 227.265  Hydrophilic surface: 134.788
 
 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.