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PUBCHEM-ZINC04534300

 MMsINC code: MMs03130978
Type: Neutral
Formula: C10H17NO6
SMILES:   O(C(C)(C)C)C(=O)NC(CC(OC)=O)C(O)=O
InChI:   InChI=1/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=24.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.247 g/mol  logS: -1.10749  SlogP: 0.5274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0857863  Sterimol/B1: 2.14818  Sterimol/B2: 3.37324  Sterimol/B3: 4.65902
  Sterimol/B4: 7.15995  Sterimol/L: 13.2433 
 
 Surface and Volume Properties
  Accessible surface: 480.381  Positive charged surface: 336.333  Negative charged surface: 144.048  Volume: 227.125
  Hydrophobic surface: 270.928  Hydrophilic surface: 209.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03130979
PUBCHEM-ZINC04534300