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ACROSORGANICS-ZINC02384826

 MMsINC code: MMs00013499
Type: Neutral
Formula: C11H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C11H21NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=20.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.292 g/mol  logS: -2.37682  SlogP: 2.1545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787536  Sterimol/B1: 2.14113  Sterimol/B2: 3.22746  Sterimol/B3: 3.61921
  Sterimol/B4: 8.2963  Sterimol/L: 13.6048 
 
 Surface and Volume Properties
  Accessible surface: 488.036  Positive charged surface: 342.482  Negative charged surface: 145.554  Volume: 233.625
  Hydrophobic surface: 292.269  Hydrophilic surface: 195.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00013500
ACROSORGANICS-ZINC02384826