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PUBCHEM-ZINC06157442

 MMsINC code: MMs03568452
Type: Ionized
Formula: C6H14NO5+
SMILES:   O1C(CO)C(O)C([NH3+])C(O)C1O
InChI:   InChI=1/C6H13NO5/c7-3-4(9)2(1-8)12-6(11)5(3)10/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.18 g/mol  logS: 1.38044  SlogP: -3.9718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311033  Sterimol/B1: 3.38736  Sterimol/B2: 3.45692  Sterimol/B3: 3.89752
  Sterimol/B4: 4.0269  Sterimol/L: 9.76487 
 
 Surface and Volume Properties
  Accessible surface: 341.992  Positive charged surface: 280.408  Negative charged surface: 61.5843  Volume: 154.875
  Hydrophobic surface: 121.187  Hydrophilic surface: 220.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs03568451
PUBCHEM-ZINC06157442