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ACROSORGANICS-ZINC01576249

 MMsINC code: MMs00009357
Type: Neutral
Formula: C11H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(CC)C)C(O)=O
InChI:   InChI=1/C11H21NO4/c1-6-7(2)8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=36.1889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.292 g/mol  logS: -2.06337  SlogP: 2.0104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102031  Sterimol/B1: 2.49973  Sterimol/B2: 2.90623  Sterimol/B3: 4.18007
  Sterimol/B4: 5.62779  Sterimol/L: 14.2705 
 
 Surface and Volume Properties
  Accessible surface: 463.704  Positive charged surface: 320.781  Negative charged surface: 142.922  Volume: 233.875
  Hydrophobic surface: 268.638  Hydrophilic surface: 195.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00009358
ACROSORGANICS-ZINC01576249