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PUBCHEM-ZINC06761052

 MMsINC code: MMs03854344
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(CO)C(O)CC(N)C1O
InChI:   InChI=1/C6H13NO4/c7-3-1-4(9)5(2-8)11-6(3)10/h3-6,8-10H,1-2,7H2/t3-,4+,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.95174  SlogP: -2.2258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269408  Sterimol/B1: 2.39837  Sterimol/B2: 3.39959  Sterimol/B3: 4.38109
  Sterimol/B4: 4.90615  Sterimol/L: 9.69759 
 
 Surface and Volume Properties
  Accessible surface: 334.121  Positive charged surface: 272.703  Negative charged surface: 61.4178  Volume: 147.75
  Hydrophobic surface: 146.14  Hydrophilic surface: 187.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03854345
PUBCHEM-ZINC06761052