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PUBCHEM-ZINC05157081

 MMsINC code: MMs03213525
Type: Ionized
Formula: C7H16NO5+
SMILES:   OC1C(O)C(O)(CC([NH3+])C1O)CO
InChI:   InChI=1/C7H15NO5/c8-3-1-7(13,2-9)6(12)5(11)4(3)10/h3-6,9-13H,1-2,8H2/p+1/t3-,4-,5+,6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.207 g/mol  logS: 1.40458  SlogP: -4.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252792  Sterimol/B1: 2.54771  Sterimol/B2: 3.1083  Sterimol/B3: 4.02273
  Sterimol/B4: 5.3801  Sterimol/L: 10.4677 
 
 Surface and Volume Properties
  Accessible surface: 353.845  Positive charged surface: 284.295  Negative charged surface: 69.55  Volume: 170.625
  Hydrophobic surface: 130.898  Hydrophilic surface: 222.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03213524
PUBCHEM-ZINC05157081