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SIAL-ZINC04533841

 MMsINC code: MMs03918899
Type: Ionized
Formula: C14H29N3O6+2
SMILES:   O1C(CO)C(O)C(O)C(N(C(=O)CCCCC[NH3+])C(=O)C)C1[NH3+]
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/p+2/t9-,11+,12+,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.401 g/mol  logS: 0.56245  SlogP: -3.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109317  Sterimol/B1: 2.45764  Sterimol/B2: 3.62622  Sterimol/B3: 4.74449
  Sterimol/B4: 9.66082  Sterimol/L: 16.0369 
 
 Surface and Volume Properties
  Accessible surface: 586.065  Positive charged surface: 471.562  Negative charged surface: 114.503  Volume: 316.375
  Hydrophobic surface: 308.508  Hydrophilic surface: 277.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs03918898
SIAL-ZINC04533841