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NCID-ZINC04759579

 MMsINC code: MMs02401390
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])CC1CCCCC1CC(=O)[O-]
InChI:   InChI=1/C10H16O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/p-2/t7-,8+

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Potential Energy
Epot(MMFF94)=26.4768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -2.22934  SlogP: -0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238086  Sterimol/B1: 2.20672  Sterimol/B2: 2.79817  Sterimol/B3: 3.77214
  Sterimol/B4: 6.66218  Sterimol/L: 11.0026 
 
 Surface and Volume Properties
  Accessible surface: 385.087  Positive charged surface: 217.124  Negative charged surface: 167.963  Volume: 186.875
  Hydrophobic surface: 204.956  Hydrophilic surface: 180.131
 
 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:


MMs02401389
NCID-ZINC04759579