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PUBCHEM-ZINC04979105

 MMsINC code: MMs03187482
Type: Neutral
Formula: C5H10O4
SMILES:   OC1C(CO)(CO)C1O
InChI:   InChI=1/C5H10O4/c6-1-5(2-7)3(8)4(5)9/h3-4,6-9H,1-2H2/t3-,4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 134.131 g/mol  logS: 1.11989  SlogP: -2.3072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349987  Sterimol/B1: 2.36557  Sterimol/B2: 2.9094  Sterimol/B3: 3.58638
  Sterimol/B4: 4.92349  Sterimol/L: 8.7428 
 
 Surface and Volume Properties
  Accessible surface: 309.085  Positive charged surface: 263.745  Negative charged surface: 45.3401  Volume: 120.375
  Hydrophobic surface: 116.752  Hydrophilic surface: 192.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.