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NCID-ZINC05841007

 MMsINC code: MMs02505603
Type: Ionized
Formula: C13H28NO6+
SMILES:   O1C(OCC1C(O)C(O)C([NH3+])C(OCC)OCC)(C)C
InChI:   InChI=1/C13H27NO6/c1-5-17-12(18-6-2)9(14)11(16)10(15)8-7-19-13(3,4)20-8/h8-12,15-16H,5-7,14H2,1-4H3/p+1/t8-,9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.368 g/mol  logS: -0.81736  SlogP: -1.1307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997597  Sterimol/B1: 2.44256  Sterimol/B2: 2.95446  Sterimol/B3: 4.75899
  Sterimol/B4: 7.31011  Sterimol/L: 15.8616 
 
 Surface and Volume Properties
  Accessible surface: 564.647  Positive charged surface: 438.849  Negative charged surface: 125.797  Volume: 292.875
  Hydrophobic surface: 374.994  Hydrophilic surface: 189.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02505602
NCID-ZINC05841007