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BACHEM-ZINC02517036

 MMsINC code: MMs00483306
Type: Ionized
Formula: C13H24NO5-
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)/p-1/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=37.1203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.337 g/mol  logS: -2.52933  SlogP: 0.8332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161271  Sterimol/B1: 2.11085  Sterimol/B2: 4.42107  Sterimol/B3: 4.96108
  Sterimol/B4: 6.36969  Sterimol/L: 13.7287 
 
 Surface and Volume Properties
  Accessible surface: 521.988  Positive charged surface: 345.218  Negative charged surface: 176.77  Volume: 274.5
  Hydrophobic surface: 313.166  Hydrophilic surface: 208.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00483305
BACHEM-ZINC02517036