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PUBCHEM-ZINC04544929

 MMsINC code: MMs03131768
Type: Neutral
Formula: C6H10O4
SMILES:   O1C=CC(O)C(O)C1CO
InChI:   InChI=1/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5+,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.142 g/mol  logS: 0.57481  SlogP: -1.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232275  Sterimol/B1: 3.10532  Sterimol/B2: 3.33472  Sterimol/B3: 3.60919
  Sterimol/B4: 4.21418  Sterimol/L: 9.68586 
 
 Surface and Volume Properties
  Accessible surface: 317.264  Positive charged surface: 223.876  Negative charged surface: 93.3881  Volume: 129.75
  Hydrophobic surface: 156.227  Hydrophilic surface: 161.037
 
 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.