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ACROSORGANICS-ZINC03123571

 MMsINC code: MMs00014990
Type: Neutral
Formula: C8H15NO5
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)CO
InChI:   InChI=1/C8H15NO5/c1-8(2,3)14-7(13)9-5(4-10)6(11)12/h5,10H,4H2,1-3H3,(H,9,13)(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.21 g/mol  logS: -0.61486  SlogP: -0.0434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113615  Sterimol/B1: 2.40745  Sterimol/B2: 2.92627  Sterimol/B3: 3.833
  Sterimol/B4: 4.93298  Sterimol/L: 12.6607 
 
 Surface and Volume Properties
  Accessible surface: 418.395  Positive charged surface: 286.667  Negative charged surface: 131.727  Volume: 188.375
  Hydrophobic surface: 186.404  Hydrophilic surface: 231.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00014991
ACROSORGANICS-ZINC03123571