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NCID-ZINC06010125

 MMsINC code: MMs02516853
Type: Neutral
Formula: C16H33N3O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1NCCNCCNC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C16H33N3O10/c20-5-7-9(22)11(24)13(26)15(28-7)18-3-1-17-2-4-19-16-14(27)12(25)10(23)8(6-21)29-16/h7-27H,1-6H2/t7-,8-,9+,10+,11+,12+,13-,14+,15+,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.451 g/mol  logS: 2.38454  SlogP: -6.645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284251  Sterimol/B1: 3.37352  Sterimol/B2: 3.72485  Sterimol/B3: 4.02963
  Sterimol/B4: 6.50456  Sterimol/L: 20.1811 
 
 Surface and Volume Properties
  Accessible surface: 720.606  Positive charged surface: 593.339  Negative charged surface: 127.267  Volume: 378.375
  Hydrophobic surface: 347.166  Hydrophilic surface: 373.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02516854
NCID-ZINC06010125