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BACHEM-ZINC02517036

 MMsINC code: MMs00483305
Type: Neutral
Formula: C13H25NO5
SMILES:   O(C(C)(C)C)C(C(NC(OC(C)(C)C)=O)C(O)=O)C
InChI:   InChI=1/C13H25NO5/c1-8(18-12(2,3)4)9(10(15)16)14-11(17)19-13(5,6)7/h8-9H,1-7H3,(H,14,17)(H,15,16)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=55.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.345 g/mol  logS: -2.26888  SlogP: 2.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107722  Sterimol/B1: 2.08495  Sterimol/B2: 2.50845  Sterimol/B3: 5.02039
  Sterimol/B4: 6.65804  Sterimol/L: 14.5142 
 
 Surface and Volume Properties
  Accessible surface: 515.453  Positive charged surface: 346.427  Negative charged surface: 169.026  Volume: 276.25
  Hydrophobic surface: 299.65  Hydrophilic surface: 215.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00483306
BACHEM-ZINC02517036