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PUBCHEM-ZINC05829854

 MMsINC code: MMs03404812
Type: Ionized
Formula: C6H14NO4+
SMILES:   OC1C(CO)C([NH3+])C(O)C1O
InChI:   InChI=1/C6H13NO4/c7-3-2(1-8)4(9)6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3+,4-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.181 g/mol  logS: 1.32748  SlogP: -3.6983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349334  Sterimol/B1: 3.2948  Sterimol/B2: 3.38146  Sterimol/B3: 3.49336
  Sterimol/B4: 3.9932  Sterimol/L: 9.28672 
 
 Surface and Volume Properties
  Accessible surface: 322.495  Positive charged surface: 267.745  Negative charged surface: 54.7502  Volume: 144.625
  Hydrophobic surface: 125.555  Hydrophilic surface: 196.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs03404811
PUBCHEM-ZINC05829854