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BACHEM-ZINC02526267

 MMsINC code: MMs00483444
Type: Ionized
Formula: C9H16NO5-
SMILES:   O(C(C)(C)C)C(=O)NC(C(=O)[O-])COC
InChI:   InChI=1/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=21.1324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.229 g/mol  logS: -1.22049  SlogP: -0.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125595  Sterimol/B1: 2.4143  Sterimol/B2: 3.70193  Sterimol/B3: 4.74578
  Sterimol/B4: 4.80958  Sterimol/L: 12.1723 
 
 Surface and Volume Properties
  Accessible surface: 450.194  Positive charged surface: 314.429  Negative charged surface: 135.766  Volume: 206.75
  Hydrophobic surface: 277.377  Hydrophilic surface: 172.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00483443
BACHEM-ZINC02526267