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CHEMBLOCK-ZINC00080997

 MMsINC code: MMs00494685
Type: Neutral
Formula: C13H17NO6
SMILES:   O(C(=O)c1[nH]c(C(O)=O)c(CCC(OC)=O)c1C)CC
InChI:   InChI=1/C13H17NO6/c1-4-20-13(18)10-7(2)8(5-6-9(15)19-3)11(14-10)12(16)17/h14H,4-6H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=16.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.28 g/mol  logS: -1.29787  SlogP: 1.30359  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.040176  Sterimol/B1: 2.62891  Sterimol/B2: 3.60443  Sterimol/B3: 4.31361
  Sterimol/B4: 5.92176  Sterimol/L: 17.3807 
 
 Surface and Volume Properties
  Accessible surface: 537.27  Positive charged surface: 378.412  Negative charged surface: 158.858  Volume: 259.625
  Hydrophobic surface: 317.98  Hydrophilic surface: 219.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00494686
CHEMBLOCK-ZINC00080997