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SIAL-ZINC04828809

 MMsINC code: MMs03926225
Type: Ionized
Formula: C13H26NO6+
SMILES:   O(C(=O)CC[NH+](CC(O)CO)CCC(OCC)=O)CC
InChI:   InChI=1/C13H25NO6/c1-3-19-12(17)5-7-14(9-11(16)10-15)8-6-13(18)20-4-2/h11,15-16H,3-10H2,1-2H3/p+1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=11.0364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.352 g/mol  logS: -0.29356  SlogP: -1.8691  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877308  Sterimol/B1: 2.91906  Sterimol/B2: 3.01735  Sterimol/B3: 4.43382
  Sterimol/B4: 7.80058  Sterimol/L: 17.3547 
 
 Surface and Volume Properties
  Accessible surface: 581.103  Positive charged surface: 453.755  Negative charged surface: 127.348  Volume: 292
  Hydrophobic surface: 386.517  Hydrophilic surface: 194.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03926224
SIAL-ZINC04828809