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NCID-ZINC01712626

 MMsINC code: MMs02339346
Type: Neutral
Formula: C8H14O4
SMILES:   OC(=O)C(C(C(O)=O)C)C(C)C
InChI:   InChI=1/C8H14O4/c1-4(2)6(8(11)12)5(3)7(9)10/h4-6H,1-3H3,(H,9,10)(H,11,12)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=14.6765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.78004  SlogP: 1.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276745  Sterimol/B1: 2.53326  Sterimol/B2: 3.12306  Sterimol/B3: 4.25432
  Sterimol/B4: 4.74694  Sterimol/L: 8.97835 
 
 Surface and Volume Properties
  Accessible surface: 355.123  Positive charged surface: 224.472  Negative charged surface: 130.651  Volume: 166.25
  Hydrophobic surface: 147.796  Hydrophilic surface: 207.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02339347
NCID-ZINC01712626