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PEPTECH-ZINC02509835

 MMsINC code: MMs02616587
Type: Neutral
Formula: C13H25NO4
SMILES:   O(C(C)(C)C)C(=O)NC(CCC)(CCC)C(O)=O
InChI:   InChI=1/C13H25NO4/c1-6-8-13(9-7-2,10(15)16)14-11(17)18-12(3,4)5/h6-9H2,1-5H3,(H,14,17)(H,15,16)

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Potential Energy
Epot(MMFF94)=42.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.346 g/mol  logS: -2.9058  SlogP: 2.9347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11774  Sterimol/B1: 2.80339  Sterimol/B2: 3.78756  Sterimol/B3: 4.74902
  Sterimol/B4: 6.53674  Sterimol/L: 14.4643 
 
 Surface and Volume Properties
  Accessible surface: 503.426  Positive charged surface: 350.999  Negative charged surface: 152.428  Volume: 267.25
  Hydrophobic surface: 310.54  Hydrophilic surface: 192.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02616588
PEPTECH-ZINC02509835