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PUBCHEM-ZINC06904788

 MMsINC code: MMs03895573
Type: Ionized
Formula: C6H12NO4+
SMILES:   O1C2COC1C(O)C([NH3+])C2O
InChI:   InChI=1/C6H11NO4/c7-3-4(8)2-1-10-6(11-2)5(3)9/h2-6,8-9H,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)=47.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.165 g/mol  logS: 0.68388  SlogP: -2.9262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327453  Sterimol/B1: 2.73193  Sterimol/B2: 3.46677  Sterimol/B3: 3.65774
  Sterimol/B4: 4.11214  Sterimol/L: 8.99531 
 
 Surface and Volume Properties
  Accessible surface: 312.563  Positive charged surface: 262.512  Negative charged surface: 50.0505  Volume: 138.5
  Hydrophobic surface: 145.928  Hydrophilic surface: 166.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03895572
PUBCHEM-ZINC06904788