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NCID-ZINC03870708

 MMsINC code: MMs02381352
Type: Ionized
Formula: C6H13NO4
SMILES:   OC1C([O-])C([NH2+]C1CO)CO
InChI:   InChI=1/C6H12NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-10H,1-2H2/q-1/p+1/t3-,4+,5+,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3349 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: 0.16962  Sterimol/B1: 3.1938  Sterimol/B2: 3.28819  Sterimol/B3: 3.42122
  Sterimol/B4: 4.47323  Sterimol/L: 9.77617 
 
 Surface and Volume Properties
  Accessible surface: 336.407  Positive charged surface: 255.574  Negative charged surface: 80.8322  Volume: 144.5
  Hydrophobic surface: 158.292  Hydrophilic surface: 178.115
 
 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:


MMs02381351
NCID-ZINC03870708