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ACROSORGANICS-ZINC01731780

 MMsINC code: MMs00011728
Type: Neutral
Formula: C9H15NO6
SMILES:   O(C(C)(C)C)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C9H15NO6/c1-9(2,3)16-8(15)10-5(7(13)14)4-6(11)12/h5H,4H2,1-3H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=14.5068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: -0.69516  SlogP: 0.439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981505  Sterimol/B1: 3.23092  Sterimol/B2: 3.55553  Sterimol/B3: 3.60216
  Sterimol/B4: 6.13741  Sterimol/L: 12.188 
 
 Surface and Volume Properties
  Accessible surface: 444.625  Positive charged surface: 282.137  Negative charged surface: 162.488  Volume: 205.625
  Hydrophobic surface: 179.418  Hydrophilic surface: 265.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs00011729
ACROSORGANICS-ZINC01731780