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PUBCHEM-ZINC01459057

 MMsINC code: MMs02808207
Type: Neutral
Formula: C6H10O4
SMILES:   O1CC(COC1)(C(O)=O)C
InChI:   InChI=1/C6H10O4/c1-6(5(7)8)2-9-4-10-3-6/h2-4H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.51711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.31575  SlogP: 0.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367399  Sterimol/B1: 1.98209  Sterimol/B2: 3.59954  Sterimol/B3: 3.61893
  Sterimol/B4: 4.66823  Sterimol/L: 9.71213 
 
 Surface and Volume Properties
  Accessible surface: 301.572  Positive charged surface: 219.199  Negative charged surface: 82.3731  Volume: 130.875
  Hydrophobic surface: 157.393  Hydrophilic surface: 144.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02808208
PUBCHEM-ZINC01459057