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SIAL-ZINC03593599

 MMsINC code: MMs03915540
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)=59.5817 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: 0.0718761  Sterimol/B1: 2.07028  Sterimol/B2: 3.05049  Sterimol/B3: 3.87917
  Sterimol/B4: 6.63125  Sterimol/L: 15.455 
 
 Surface and Volume Properties
  Accessible surface: 515.813  Positive charged surface: 345.83  Negative charged surface: 169.983  Volume: 275.25
  Hydrophobic surface: 296.791  Hydrophilic surface: 219.022
 
 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


MMs03915541
SIAL-ZINC03593599