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BACHEM-ZINC02526287

 MMsINC code: MMs00483453
Type: Neutral
Formula: C12H23NO4
SMILES:   O(C(C)(C)C)C(=O)N(C(CCCC)C(O)=O)C
InChI:   InChI=1/C12H23NO4/c1-6-7-8-9(10(14)15)13(5)11(16)17-12(2,3)4/h9H,6-8H2,1-5H3,(H,14,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=31.4904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.319 g/mol  logS: -2.27083  SlogP: 2.4967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148527  Sterimol/B1: 2.01366  Sterimol/B2: 3.2484  Sterimol/B3: 3.82409
  Sterimol/B4: 8.8112  Sterimol/L: 12.4655 
 
 Surface and Volume Properties
  Accessible surface: 495.659  Positive charged surface: 362.955  Negative charged surface: 132.704  Volume: 253.625
  Hydrophobic surface: 325.362  Hydrophilic surface: 170.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00483454
BACHEM-ZINC02526287