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NCID-ZINC06010170

 MMsINC code: MMs02516900
Type: Ionized
Formula: C16H34N3O8+
SMILES:   O1C(C)C(O)C(O)C(O)C1NCC[NH2+]CCNC1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C16H33N3O8/c1-7-9(20)11(22)13(24)15(26-7)18-5-3-17-4-6-19-16-14(25)12(23)10(21)8(2)27-16/h7-25H,3-6H2,1-2H3/p+1/t7-,8-,9+,10+,11-,12+,13-,14+,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.461 g/mol  logS: 1.34943  SlogP: -5.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025628  Sterimol/B1: 2.43916  Sterimol/B2: 2.92049  Sterimol/B3: 4.02826
  Sterimol/B4: 6.24345  Sterimol/L: 20.9658 
 
 Surface and Volume Properties
  Accessible surface: 689.748  Positive charged surface: 545.849  Negative charged surface: 143.899  Volume: 368.375
  Hydrophobic surface: 370.919  Hydrophilic surface: 318.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02516899
NCID-ZINC06010170