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PUBCHEM-ZINC06523881

 MMsINC code: MMs03781952
Type: Neutral
Formula: C3H9NO4
SMILES:   OC(C(O)N)C(O)O
InChI:   InChI=1/C3H9NO4/c4-2(6)1(5)3(7)8/h1-3,5-8H,4H2/t1-,2+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.108 g/mol  logS: 1.7668  SlogP: -3.0649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267122  Sterimol/B1: 2.55128  Sterimol/B2: 3.00035  Sterimol/B3: 3.28331
  Sterimol/B4: 3.75744  Sterimol/L: 9.1034 
 
 Surface and Volume Properties
  Accessible surface: 272.473  Positive charged surface: 186.648  Negative charged surface: 85.8252  Volume: 102
  Hydrophobic surface: 53.7414  Hydrophilic surface: 218.7316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.