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PUBCHEM-ZINC04097426

 MMsINC code: MMs03090405
Type: Ionized
Formula: C8H17NO5
SMILES:   OC1C([O-])C([NH+](CC1O)CCO)CO
InChI:   InChI=1/C8H16NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-12,14H,1-4H2/q-1/p+1/t5-,6+,7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.226 g/mol  logS: 1.3283  SlogP: -4.241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199314  Sterimol/B1: 2.40221  Sterimol/B2: 2.81825  Sterimol/B3: 3.54847
  Sterimol/B4: 6.01058  Sterimol/L: 10.3149 
 
 Surface and Volume Properties
  Accessible surface: 372.531  Positive charged surface: 281.507  Negative charged surface: 91.0241  Volume: 186.375
  Hydrophobic surface: 186.869  Hydrophilic surface: 185.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03090404
PUBCHEM-ZINC04097426