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ACROSORGANICS-ZINC00391831

 MMsINC code: MMs00007311
Type: Neutral
Formula: C5H12O3
SMILES:   O(C(OC)(OC)C)C
InChI:   InChI=1/C5H12O3/c1-5(6-2,7-3)8-4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.148 g/mol  logS: -0.45759  SlogP: 0.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.365704  Sterimol/B1: 2.43481  Sterimol/B2: 2.77007  Sterimol/B3: 4.4872
  Sterimol/B4: 5.01598  Sterimol/L: 8.43558 
 
 Surface and Volume Properties
  Accessible surface: 306.18  Positive charged surface: 271.823  Negative charged surface: 34.3568  Volume: 125.875
  Hydrophobic surface: 271.549  Hydrophilic surface: 34.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.