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NCID-ZINC05029942

 MMsINC code: MMs02430376
Type: Ionized
Formula: C10H12O4-2
SMILES:   O=C([O-])C1CCCC(=CCC1)C(=O)[O-]
InChI:   InChI=1/C10H14O4/c11-9(12)7-3-1-4-8(10(13)14)6-2-5-7/h3,8H,1-2,4-6H2,(H,11,12)(H,13,14)/p-2/b7-3+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=39.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.5199  SlogP: -1.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284582  Sterimol/B1: 2.54018  Sterimol/B2: 2.56085  Sterimol/B3: 5.00578
  Sterimol/B4: 5.59458  Sterimol/L: 11.289 
 
 Surface and Volume Properties
  Accessible surface: 373.155  Positive charged surface: 207.232  Negative charged surface: 165.923  Volume: 180.625
  Hydrophobic surface: 190.203  Hydrophilic surface: 182.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02430375
NCID-ZINC05029942