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SIAL-ZINC04533841

 MMsINC code: MMs03918898
Type: Neutral
Formula: C14H27N3O6
SMILES:   O1C(CO)C(O)C(O)C(N(C(=O)CCCCCN)C(=O)C)C1N
InChI:   InChI=1/C14H27N3O6/c1-8(19)17(10(20)5-3-2-4-6-15)11-13(22)12(21)9(7-18)23-14(11)16/h9,11-14,18,21-22H,2-7,15-16H2,1H3/t9-,11+,12+,13+,14-/m0/s1

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Potential Energy
Epot(MMFF94)=173.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.385 g/mol  logS: 0.51367  SlogP: -2.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123142  Sterimol/B1: 2.52493  Sterimol/B2: 2.76139  Sterimol/B3: 5.49006
  Sterimol/B4: 9.41117  Sterimol/L: 16.1594 
 
 Surface and Volume Properties
  Accessible surface: 570.691  Positive charged surface: 461.908  Negative charged surface: 108.782  Volume: 303.125
  Hydrophobic surface: 303.756  Hydrophilic surface: 266.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03918899
SIAL-ZINC04533841