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PUBCHEM-ZINC05761188

 MMsINC code: MMs03374429
Type: Ionized
Formula: C10H15O5-
SMILES:   O1C(C(=O)[O-])(C)C(O)(C)C(C(C)C)C1=O
InChI:   InChI=1/C10H16O5/c1-5(2)6-7(11)15-10(4,8(12)13)9(6,3)14/h5-6,14H,1-4H3,(H,12,13)/p-1/t6-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.225 g/mol  logS: -1.96985  SlogP: -0.925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25246  Sterimol/B1: 2.69674  Sterimol/B2: 3.31526  Sterimol/B3: 4.38944
  Sterimol/B4: 5.26476  Sterimol/L: 10.9456 
 
 Surface and Volume Properties
  Accessible surface: 385.183  Positive charged surface: 215.177  Negative charged surface: 170.005  Volume: 197.375
  Hydrophobic surface: 183.277  Hydrophilic surface: 201.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03374428
PUBCHEM-ZINC05761188