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ALFAAESAR-ZINC05224543

 MMsINC code: MMs00025336
Type: Neutral
Formula: C5H10O4
SMILES:   O1C(CO)C(O)CC1O
InChI:   InChI=1/C5H10O4/c6-2-4-3(7)1-5(8)9-4/h3-8H,1-2H2/t3-,4+,5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 0.6431  SlogP: -1.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162523  Sterimol/B1: 2.68066  Sterimol/B2: 3.11327  Sterimol/B3: 3.83021
  Sterimol/B4: 4.54704  Sterimol/L: 9.12387 
 
 Surface and Volume Properties
  Accessible surface: 307.668  Positive charged surface: 232.745  Negative charged surface: 74.9233  Volume: 120.125
  Hydrophobic surface: 135.321  Hydrophilic surface: 172.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.