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NCID-ZINC05542071

 MMsINC code: MMs02472390
Type: Neutral
Formula: C8H16O4
SMILES:   O1C(CO)C(O)CCC1OCC
InChI:   InChI=1/C8H16O4/c1-2-11-8-4-3-6(10)7(5-9)12-8/h6-10H,2-5H2,1H3/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.212 g/mol  logS: -0.23106  SlogP: -0.1188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857491  Sterimol/B1: 2.57444  Sterimol/B2: 3.17447  Sterimol/B3: 4.50581
  Sterimol/B4: 4.99815  Sterimol/L: 11.775 
 
 Surface and Volume Properties
  Accessible surface: 392.695  Positive charged surface: 314.344  Negative charged surface: 78.3509  Volume: 173.5
  Hydrophobic surface: 264.417  Hydrophilic surface: 128.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.