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PUBCHEM-ZINC05850852

 MMsINC code: MMs03416655
Type: Ionized
Formula: C6H9O5-
SMILES:   O1CC(O)C(O)CC1C(=O)[O-]
InChI:   InChI=1/C6H10O5/c7-3-1-5(6(9)10)11-2-4(3)8/h3-5,7-8H,1-2H2,(H,9,10)/p-1/t3-,4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.133 g/mol  logS: 0.065  SlogP: -2.753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152992  Sterimol/B1: 2.84918  Sterimol/B2: 2.93584  Sterimol/B3: 2.95898
  Sterimol/B4: 5.0856  Sterimol/L: 10.0202 
 
 Surface and Volume Properties
  Accessible surface: 318.075  Positive charged surface: 196.788  Negative charged surface: 121.287  Volume: 134.75
  Hydrophobic surface: 127.398  Hydrophilic surface: 190.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03416654
PUBCHEM-ZINC05850852