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PUBCHEM-ZINC06361570

 MMsINC code: MMs03687071
Type: Ionized
Formula: C10H10O6-2
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-2/t5-,6-,7+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=85.1569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.184 g/mol  logS: -0.8813  SlogP: -3.0491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.513678  Sterimol/B1: 2.47134  Sterimol/B2: 3.4408  Sterimol/B3: 4.88217
  Sterimol/B4: 5.46494  Sterimol/L: 9.83626 
 
 Surface and Volume Properties
  Accessible surface: 364.603  Positive charged surface: 192.258  Negative charged surface: 172.345  Volume: 184.5
  Hydrophobic surface: 148.303  Hydrophilic surface: 216.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03687070
PUBCHEM-ZINC06361570