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PUBCHEM-ZINC05977132

 MMsINC code: MMs03472554
Type: Neutral
Formula: C13H25NO3
SMILES:   O(C(C)C)C(=O)C(O)C(N)CC1CCCCC1
InChI:   InChI=1/C13H25NO3/c1-9(2)17-13(16)12(15)11(14)8-10-6-4-3-5-7-10/h9-12,15H,3-8,14H2,1-2H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=44.0785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.347 g/mol  logS: -3.14499  SlogP: 1.5966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847556  Sterimol/B1: 3.30577  Sterimol/B2: 3.82033  Sterimol/B3: 4.07063
  Sterimol/B4: 4.36613  Sterimol/L: 15.1864 
 
 Surface and Volume Properties
  Accessible surface: 503.715  Positive charged surface: 372.942  Negative charged surface: 130.772  Volume: 256.625
  Hydrophobic surface: 362.872  Hydrophilic surface: 140.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03472555
PUBCHEM-ZINC05977132