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NCID-ZINC02048017

 MMsINC code: MMs02379943
Type: Neutral
Formula: C10H10O6
SMILES:   OC(=O)C1(CC(=CC(=C1)C(O)=O)C(O)=O)C
InChI:   InChI=1/C10H10O6/c1-10(9(15)16)3-5(7(11)12)2-6(4-10)8(13)14/h2-3H,4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=24.7507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.184 g/mol  logS: -0.59789  SlogP: 0.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273516  Sterimol/B1: 2.43913  Sterimol/B2: 2.52959  Sterimol/B3: 5.18078
  Sterimol/B4: 7.55621  Sterimol/L: 10.116 
 
 Surface and Volume Properties
  Accessible surface: 400.436  Positive charged surface: 235.331  Negative charged surface: 165.106  Volume: 191
  Hydrophobic surface: 112.991  Hydrophilic surface: 287.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs02379944
NCID-ZINC02048017