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PUBCHEM-ZINC04097684

 MMsINC code: MMs03090553
Type: Ionized
Formula: C11H17O8-
SMILES:   O1C(CO)C(O)C(O)C([O-])C1OC(=O)C(CCO)=C
InChI:   InChI=1/C11H17O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-15H,1-4H2/q-1/t6-,7-,8+,9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=49.5543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.249 g/mol  logS: 0.38252  SlogP: -2.2937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160802  Sterimol/B1: 2.60089  Sterimol/B2: 3.45619  Sterimol/B3: 5.28713
  Sterimol/B4: 6.0716  Sterimol/L: 12.8937 
 
 Surface and Volume Properties
  Accessible surface: 480.205  Positive charged surface: 301.361  Negative charged surface: 178.844  Volume: 238.75
  Hydrophobic surface: 216.544  Hydrophilic surface: 263.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs03090552
PUBCHEM-ZINC04097684