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PUBCHEM-ZINC06491584

 MMsINC code: MMs03765218
Type: Ionized
Formula: C8H13O5-
SMILES:   O(C(CC(=O)[O-])C)C(=O)CC(O)C
InChI:   InChI=1/C8H14O5/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)/p-1/t5-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.71398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.187 g/mol  logS: -0.47072  SlogP: -1.171  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907211  Sterimol/B1: 2.57479  Sterimol/B2: 3.45997  Sterimol/B3: 4.2688
  Sterimol/B4: 4.60811  Sterimol/L: 11.8062 
 
 Surface and Volume Properties
  Accessible surface: 395.349  Positive charged surface: 243.784  Negative charged surface: 151.565  Volume: 174.625
  Hydrophobic surface: 206.584  Hydrophilic surface: 188.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03765217
PUBCHEM-ZINC06491584