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ACROSORGANICS-ZINC01532768

 MMsINC code: MMs00009085
Type: Ionized
Formula: C9H16NO5-
SMILES:   OC(C(CO)(C)C)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=18.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.229 g/mol  logS: -0.10155  SlogP: -2.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140808  Sterimol/B1: 2.31704  Sterimol/B2: 3.39506  Sterimol/B3: 3.79716
  Sterimol/B4: 5.54119  Sterimol/L: 12.8094 
 
 Surface and Volume Properties
  Accessible surface: 419.931  Positive charged surface: 258.948  Negative charged surface: 160.983  Volume: 204.625
  Hydrophobic surface: 186.957  Hydrophilic surface: 232.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00009084
ACROSORGANICS-ZINC01532768