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PUBCHEM-ZINC06779198

 MMsINC code: MMs03859178
Type: Ionized
Formula: C7H10O5-2
SMILES:   OC(C(CCC)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H12O5/c1-2-3-4(6(9)10)5(8)7(11)12/h4-5,8H,2-3H2,1H3,(H,9,10)(H,11,12)/p-2/t4-,5+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: -1.01471  SlogP: -2.7366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148634  Sterimol/B1: 2.73508  Sterimol/B2: 3.38827  Sterimol/B3: 3.66179
  Sterimol/B4: 4.59991  Sterimol/L: 11.4371 
 
 Surface and Volume Properties
  Accessible surface: 345.082  Positive charged surface: 177.318  Negative charged surface: 167.764  Volume: 150.375
  Hydrophobic surface: 146.524  Hydrophilic surface: 198.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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:


MMs03859177
PUBCHEM-ZINC06779198