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NCID-ZINC05707510

 MMsINC code: MMs02488375
Type: Neutral
Formula: C10H10O7
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)/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=61.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.183 g/mol  logS: -0.91805  SlogP: -0.8772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.267008  Sterimol/B1: 2.17715  Sterimol/B2: 3.72484  Sterimol/B3: 4.9348
  Sterimol/B4: 5.12586  Sterimol/L: 11.8181 
 
 Surface and Volume Properties
  Accessible surface: 418.519  Positive charged surface: 241.55  Negative charged surface: 176.969  Volume: 198.25
  Hydrophobic surface: 119.992  Hydrophilic surface: 298.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02488376
NCID-ZINC05707510