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LOPAC-ZINC03870514

 MMsINC code: MMs02125902
Type: Ionized
Formula: C6H13NO4
SMILES:   OC1C([O-])C([NH2+]CC1O)CO
InChI:   InChI=1/C6H12NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-9,11H,1-2H2/q-1/p+1/t3-,4-,5+,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.6809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.25671  SlogP: -3.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267738  Sterimol/B1: 2.54293  Sterimol/B2: 2.59749  Sterimol/B3: 4.55885
  Sterimol/B4: 5.18837  Sterimol/L: 9.70513 
 
 Surface and Volume Properties
  Accessible surface: 325.618  Positive charged surface: 247.897  Negative charged surface: 77.7213  Volume: 145.125
  Hydrophobic surface: 150.875  Hydrophilic surface: 174.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02125901
LOPAC-ZINC03870514