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ALFAAESAR-ZINC04521363

 MMsINC code: MMs00024848
Type: Neutral
Formula: C6H10O4
SMILES:   O1C2C(OCC2O)C(O)C1
InChI:   InChI=1/C6H10O4/c7-3-1-9-6-4(8)2-10-5(3)6/h3-8H,1-2H2/t3-,4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.23158  SlogP: -1.4942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158172  Sterimol/B1: 2.21512  Sterimol/B2: 2.38244  Sterimol/B3: 3.26989
  Sterimol/B4: 4.241  Sterimol/L: 9.84897 
 
 Surface and Volume Properties
  Accessible surface: 307.125  Positive charged surface: 245.826  Negative charged surface: 61.2995  Volume: 128.125
  Hydrophobic surface: 174.422  Hydrophilic surface: 132.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.