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PUBCHEM-ZINC01470774

 MMsINC code: MMs02810750
Type: Neutral
Formula: C10H22O4
SMILES:   OCC(C(C(CO)CO)C(C)C)CO
InChI:   InChI=1/C10H22O4/c1-7(2)10(8(3-11)4-12)9(5-13)6-14/h7-14H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.282 g/mol  logS: -0.68047  SlogP: -0.5398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.496994  Sterimol/B1: 2.41928  Sterimol/B2: 3.06255  Sterimol/B3: 5.2602
  Sterimol/B4: 6.20365  Sterimol/L: 9.47046 
 
 Surface and Volume Properties
  Accessible surface: 409.629  Positive charged surface: 321.456  Negative charged surface: 88.1729  Volume: 206.75
  Hydrophobic surface: 190.931  Hydrophilic surface: 218.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.