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NCID-ZINC01597057

 MMsINC code: MMs02250995
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(=O)C(C(C)C)C(O)=O)CC
InChI:   InChI=1/C8H14O4/c1-4-12-8(11)6(5(2)3)7(9)10/h5-6H,4H2,1-3H3,(H,9,10)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.43589  SlogP: 0.9063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692152  Sterimol/B1: 2.57335  Sterimol/B2: 3.22081  Sterimol/B3: 4.17066
  Sterimol/B4: 4.4992  Sterimol/L: 12.1047 
 
 Surface and Volume Properties
  Accessible surface: 376.839  Positive charged surface: 262.517  Negative charged surface: 114.322  Volume: 169.875
  Hydrophobic surface: 213.815  Hydrophilic surface: 163.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02250996
NCID-ZINC01597057