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NCID-ZINC01557704

 MMsINC code: MMs02220829
Type: Ionized
Formula: C8H11O4-
SMILES:   O=C(\C=C(\O)/C)CCCC(=O)[O-]
InChI:   InChI=1/C8H12O4/c1-6(9)5-7(10)3-2-4-8(11)12/h5,9H,2-4H2,1H3,(H,11,12)/p-1/b6-5+

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Potential Energy
Epot(MMFF94)=15.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.172 g/mol  logS: -0.33105  SlogP: -0.0625  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348902  Sterimol/B1: 2.43063  Sterimol/B2: 2.53208  Sterimol/B3: 2.78464
  Sterimol/B4: 4.39904  Sterimol/L: 13.5501 
 
 Surface and Volume Properties
  Accessible surface: 378.345  Positive charged surface: 214.916  Negative charged surface: 163.428  Volume: 164
  Hydrophobic surface: 207.216  Hydrophilic surface: 171.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02220821
NCID-ZINC01557704