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NCID-ZINC05707510

 MMsINC code: MMs02488376
Type: Ionized
Formula: C10H8O7-2
SMILES:   O1C2C1C(=CC(OC(C(=O)[O-])=C)C2O)C(=O)[O-]
InChI:   InChI=1/C10H10O7/c1-3(9(12)13)16-5-2-4(10(14)15)7-8(17-7)6(5)11/h2,5-8,11H,1H2,(H,12,13)(H,14,15)/p-2/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=60.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.167 g/mol  logS: -1.43895  SlogP: -3.5466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136671  Sterimol/B1: 2.84625  Sterimol/B2: 3.0005  Sterimol/B3: 3.93731
  Sterimol/B4: 5.51529  Sterimol/L: 12.497 
 
 Surface and Volume Properties
  Accessible surface: 403.392  Positive charged surface: 169.028  Negative charged surface: 234.364  Volume: 194.125
  Hydrophobic surface: 119.947  Hydrophilic surface: 283.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02488375
NCID-ZINC05707510