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ALFAAESAR-ZINC05225803

 MMsINC code: MMs00025504
Type: Neutral
Formula: C10H18O5
SMILES:   O(C(C(C)C)(CC(O)=O)C(O)=O)C(C)C
InChI:   InChI=1/C10H18O5/c1-6(2)10(9(13)14,5-8(11)12)15-7(3)4/h6-7H,5H2,1-4H3,(H,11,12)(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=87.1003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -0.99195  SlogP: 1.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.438767  Sterimol/B1: 2.32275  Sterimol/B2: 2.81953  Sterimol/B3: 5.48458
  Sterimol/B4: 6.29362  Sterimol/L: 10.2733 
 
 Surface and Volume Properties
  Accessible surface: 396.577  Positive charged surface: 255.023  Negative charged surface: 141.554  Volume: 203.875
  Hydrophobic surface: 183.736  Hydrophilic surface: 212.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00025505
ALFAAESAR-ZINC05225803