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NCID-ZINC01711854

 MMsINC code: MMs02338776
Type: Ionized
Formula: C9H10O8-2
SMILES:   OC(=O)CC(CC(=O)[O-])(CC(=O)[O-])CC(O)=O
InChI:   InChI=1/C9H12O8/c10-5(11)1-9(2-6(12)13,3-7(14)15)4-8(16)17/h1-4H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-2

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Potential Energy
Epot(MMFF94)=19.2396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.171 g/mol  logS: 0.42663  SlogP: -2.7978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314968  Sterimol/B1: 2.27627  Sterimol/B2: 4.07145  Sterimol/B3: 5.00383
  Sterimol/B4: 5.66682  Sterimol/L: 11.3787 
 
 Surface and Volume Properties
  Accessible surface: 400.472  Positive charged surface: 179.723  Negative charged surface: 220.749  Volume: 196.5
  Hydrophobic surface: 73.7633  Hydrophilic surface: 326.7087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02338775
NCID-ZINC01711854