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PUBCHEM-ZINC05847692

 MMsINC code: MMs03414730
Type: Ionized
Formula: C8H16NO4+
SMILES:   OC1C(O)C2[NH+](CC1O)CCC2O
InChI:   InChI=1/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/p+1/t4-,5+,6+,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.219 g/mol  logS: 0.84667  SlogP: -3.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21096  Sterimol/B1: 2.84365  Sterimol/B2: 3.57395  Sterimol/B3: 4.22349
  Sterimol/B4: 4.41882  Sterimol/L: 10.1161 
 
 Surface and Volume Properties
  Accessible surface: 357.187  Positive charged surface: 290.304  Negative charged surface: 66.8837  Volume: 173.75
  Hydrophobic surface: 184.183  Hydrophilic surface: 173.004
 
 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:


MMs03414729
PUBCHEM-ZINC05847692