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NCID-ZINC04536630

 MMsINC code: MMs02390415
Type: Neutral
Formula: C14H18O12
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)C(O)=O)C(OC(=O)C)C(O)=O)C(=O)C
InChI:   InChI=1/C14H18O12/c1-5(15)23-9(11(13(19)20)25-7(3)17)10(24-6(2)16)12(14(21)22)26-8(4)18/h9-12H,1-4H3,(H,19,20)(H,21,22)/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=47.2057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.286 g/mol  logS: -1.24434  SlogP: -1.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.612184  Sterimol/B1: 2.20617  Sterimol/B2: 2.5929  Sterimol/B3: 7.29276
  Sterimol/B4: 9.34958  Sterimol/L: 12.3198 
 
 Surface and Volume Properties
  Accessible surface: 583  Positive charged surface: 313.675  Negative charged surface: 269.324  Volume: 311.5
  Hydrophobic surface: 322.985  Hydrophilic surface: 260.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02390416
NCID-ZINC04536630