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PUBCHEM-ZINC03650267

 MMsINC code: MMs03033786
Type: Ionized
Formula: C10H16O4-2
SMILES:   O=C([O-])C(CCCC(CC(=O)[O-])C)C
InChI:   InChI=1/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)/p-2/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=20.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -2.01793  SlogP: -0.6812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703076  Sterimol/B1: 2.1127  Sterimol/B2: 2.61085  Sterimol/B3: 3.63039
  Sterimol/B4: 5.16576  Sterimol/L: 14.4719 
 
 Surface and Volume Properties
  Accessible surface: 425.432  Positive charged surface: 246.111  Negative charged surface: 179.321  Volume: 199.25
  Hydrophobic surface: 215.215  Hydrophilic surface: 210.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03033785
PUBCHEM-ZINC03650267