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PUBCHEM-ZINC05829984

 MMsINC code: MMs03404889
Type: Neutral
Formula: C6H13NO4
SMILES:   OC1C(CO)C(N)C(O)C1O
InChI:   InChI=1/C6H13NO4/c7-3-2(1-8)4(9)6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3-,4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.30309  SlogP: -2.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208547  Sterimol/B1: 2.80605  Sterimol/B2: 3.58246  Sterimol/B3: 3.7703
  Sterimol/B4: 4.64375  Sterimol/L: 9.76301 
 
 Surface and Volume Properties
  Accessible surface: 334.927  Positive charged surface: 268.262  Negative charged surface: 66.6652  Volume: 147.375
  Hydrophobic surface: 113.263  Hydrophilic surface: 221.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03404890
PUBCHEM-ZINC05829984