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NCID-ZINC01716912

 MMsINC code: MMs02342477
Type: Neutral
Formula: C11H14O6
SMILES:   O(C(=O)C1CC=CC(C(OC)=O)C1C(O)=O)C
InChI:   InChI=1/C11H14O6/c1-16-10(14)6-4-3-5-7(11(15)17-2)8(6)9(12)13/h3-4,6-8H,5H2,1-2H3,(H,12,13)/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -0.20874  SlogP: 0.2255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208335  Sterimol/B1: 2.88061  Sterimol/B2: 3.93899  Sterimol/B3: 4.90134
  Sterimol/B4: 5.69309  Sterimol/L: 12.9774 
 
 Surface and Volume Properties
  Accessible surface: 439.969  Positive charged surface: 336.267  Negative charged surface: 103.702  Volume: 214.375
  Hydrophobic surface: 299.217  Hydrophilic surface: 140.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02342478
NCID-ZINC01716912