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ALFAAESAR-ZINC05225807

 MMsINC code: MMs00025507
Type: Ionized
Formula: C10H16O5-2
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)/p-2/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.233 g/mol  logS: -1.51285  SlogP: -1.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.377404  Sterimol/B1: 2.3012  Sterimol/B2: 3.92734  Sterimol/B3: 4.11942
  Sterimol/B4: 7.45265  Sterimol/L: 9.78519 
 
 Surface and Volume Properties
  Accessible surface: 397.926  Positive charged surface: 223.357  Negative charged surface: 174.57  Volume: 209.125
  Hydrophobic surface: 204.465  Hydrophilic surface: 193.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00025506
ALFAAESAR-ZINC05225807