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PUBCHEM-ZINC01841154

 MMsINC code: MMs02821630
Type: Neutral
Formula: C5H12O4
SMILES:   O(CCO)COCCO
InChI:   InChI=1/C5H12O4/c6-1-3-8-5-9-4-2-7/h6-7H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.147 g/mol  logS: 0.82376  SlogP: -1.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119188  Sterimol/B1: 2.6839  Sterimol/B2: 2.7228  Sterimol/B3: 2.97557
  Sterimol/B4: 4.40654  Sterimol/L: 10.1124 
 
 Surface and Volume Properties
  Accessible surface: 339.009  Positive charged surface: 294.405  Negative charged surface: 44.6042  Volume: 130.125
  Hydrophobic surface: 212.343  Hydrophilic surface: 126.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.