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NCID-ZINC05103788

 MMsINC code: MMs02440136
Type: Ionized
Formula: C12H15O6-3
SMILES:   O=C([O-])C1(CCCC1C(CCC(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C12H18O6/c1-12(11(17)18)6-2-3-8(12)7(10(15)16)4-5-9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/p-3/t7-,8-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=74.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.246 g/mol  logS: -1.61521  SlogP: -2.5611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14848  Sterimol/B1: 2.89052  Sterimol/B2: 2.99239  Sterimol/B3: 4.7778
  Sterimol/B4: 5.96573  Sterimol/L: 12.8347 
 
 Surface and Volume Properties
  Accessible surface: 434.864  Positive charged surface: 219.964  Negative charged surface: 214.9  Volume: 225.875
  Hydrophobic surface: 201.216  Hydrophilic surface: 233.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  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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Parent related molecule:


MMs02440135
NCID-ZINC05103788