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ALFAAESAR-ZINC02510131

 MMsINC code: MMs00023265
Type: Neutral
Formula: C4H10O3
SMILES:   O(C(OC)CO)C
InChI:   InChI=1/C4H10O3/c1-6-4(3-5)7-2/h4-5H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.121 g/mol  logS: 0.44599  SlogP: -0.4024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162234  Sterimol/B1: 2.44998  Sterimol/B2: 2.67404  Sterimol/B3: 2.91669
  Sterimol/B4: 5.52825  Sterimol/L: 8.27381 
 
 Surface and Volume Properties
  Accessible surface: 288.958  Positive charged surface: 252.447  Negative charged surface: 36.511  Volume: 105.375
  Hydrophobic surface: 217.425  Hydrophilic surface: 71.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.