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PUBCHEM-ZINC06361569

 MMsINC code: MMs03687069
Type: Ionized
Formula: C10H11O6-
SMILES:   O1C2CC(CC1C(O)=O)(C=CC2O)C(=O)[O-]
InChI:   InChI=1/C10H12O6/c11-5-1-2-10(9(14)15)3-6(5)16-7(4-10)8(12)13/h1-2,5-7,11H,3-4H2,(H,12,13)(H,14,15)/p-1/t5-,6+,7-,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.192 g/mol  logS: -0.62085  SlogP: -1.7144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.411774  Sterimol/B1: 2.60244  Sterimol/B2: 3.41143  Sterimol/B3: 4.55541
  Sterimol/B4: 4.85872  Sterimol/L: 10.3945 
 
 Surface and Volume Properties
  Accessible surface: 370.954  Positive charged surface: 222.75  Negative charged surface: 148.204  Volume: 188
  Hydrophobic surface: 151.097  Hydrophilic surface: 219.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03687068
PUBCHEM-ZINC06361569