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SIAL-ZINC04828804

 MMsINC code: MMs03926222
Type: Neutral
Formula: C13H25NO6
SMILES:   O(C(=O)CCN(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/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=39.7707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.344 g/mol  logS: -0.31795  SlogP: -0.452  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0505621  Sterimol/B1: 2.49115  Sterimol/B2: 3.17794  Sterimol/B3: 3.47093
  Sterimol/B4: 9.49924  Sterimol/L: 17.4427 
 
 Surface and Volume Properties
  Accessible surface: 600.115  Positive charged surface: 451.863  Negative charged surface: 148.252  Volume: 288
  Hydrophobic surface: 386.624  Hydrophilic surface: 213.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03926223
SIAL-ZINC04828804