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NCID-ZINC05046440

 MMsINC code: MMs02431918
Type: Ionized
Formula: C9H8O6-2
SMILES:   O1C2C=CC1(CO)C(C(=O)[O-])C2C(=O)[O-]
InChI:   InChI=1/C9H10O6/c10-3-9-2-1-4(15-9)5(7(11)12)6(9)8(13)14/h1-2,4-6,10H,3H2,(H,11,12)(H,13,14)/p-2/t4-,5-,6+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=63.4222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.157 g/mol  logS: -0.35968  SlogP: -3.5817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281389  Sterimol/B1: 2.47717  Sterimol/B2: 2.8845  Sterimol/B3: 3.59527
  Sterimol/B4: 6.91924  Sterimol/L: 9.97752 
 
 Surface and Volume Properties
  Accessible surface: 352.804  Positive charged surface: 171.759  Negative charged surface: 181.045  Volume: 167.875
  Hydrophobic surface: 125.707  Hydrophilic surface: 227.097
 
 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:


MMs02431917
NCID-ZINC05046440