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NCID-ZINC01593111

 MMsINC code: MMs02247450
Type: Neutral
Formula: C10H11NO6
SMILES:   O(C(=O)c1[nH]c(CC(O)=O)c(C(O)=O)c1C)C
InChI:   InChI=1/C10H11NO6/c1-4-7(9(14)15)5(3-6(12)13)11-8(4)10(16)17-2/h11H,3H2,1-2H3,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=36.1431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.199 g/mol  logS: -0.67641  SlogP: 0.43499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765496  Sterimol/B1: 2.04228  Sterimol/B2: 2.91436  Sterimol/B3: 3.34273
  Sterimol/B4: 6.90908  Sterimol/L: 12.3343 
 
 Surface and Volume Properties
  Accessible surface: 440.541  Positive charged surface: 288.04  Negative charged surface: 152.502  Volume: 205.5
  Hydrophobic surface: 203.794  Hydrophilic surface: 236.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02247451
NCID-ZINC01593111