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NCID-ZINC05841007

 MMsINC code: MMs02505602
Type: Neutral
Formula: C13H27NO6
SMILES:   O1C(OCC1C(O)C(O)C(N)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/t8-,9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.36 g/mol  logS: -0.84175  SlogP: -0.4139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11498  Sterimol/B1: 2.28091  Sterimol/B2: 3.25071  Sterimol/B3: 4.76858
  Sterimol/B4: 7.24622  Sterimol/L: 15.4995 
 
 Surface and Volume Properties
  Accessible surface: 563.116  Positive charged surface: 432.22  Negative charged surface: 130.896  Volume: 287.375
  Hydrophobic surface: 367.415  Hydrophilic surface: 195.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02505603
NCID-ZINC05841007