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PUBCHEM-ZINC06490932

 MMsINC code: MMs03764576
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(C)C(N)C(O)C(O)C1O
InChI:   InChI=1/C6H13NO4/c1-2-3(7)4(8)5(9)6(10)11-2/h2-6,8-10H,7H2,1H3/t2-,3-,4+,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.8263  SlogP: -2.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14435  Sterimol/B1: 2.64477  Sterimol/B2: 3.07257  Sterimol/B3: 3.18411
  Sterimol/B4: 5.43296  Sterimol/L: 9.63208 
 
 Surface and Volume Properties
  Accessible surface: 337.087  Positive charged surface: 245.075  Negative charged surface: 92.012  Volume: 146.625
  Hydrophobic surface: 120.142  Hydrophilic surface: 216.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03764577
PUBCHEM-ZINC06490932