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PUBCHEM-ZINC02562346

 MMsINC code: MMs02901529
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)=31.1942 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: 0.201208  Sterimol/B1: 2.62123  Sterimol/B2: 3.15144  Sterimol/B3: 3.89141
  Sterimol/B4: 4.71897  Sterimol/L: 9.53469 
 
 Surface and Volume Properties
  Accessible surface: 337.349  Positive charged surface: 256.296  Negative charged surface: 81.053  Volume: 148.125
  Hydrophobic surface: 150.756  Hydrophilic surface: 186.593
 
 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:


MMs02901528
PUBCHEM-ZINC02562346