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PUBCHEM-ZINC05828283

 MMsINC code: MMs03403821
Type: Neutral
Formula: C4H9NO3
SMILES:   OC1NC1(CO)CO
InChI:   InChI=1/C4H9NO3/c6-1-4(2-7)3(8)5-4/h3,5-8H,1-2H2/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 1.22057  SlogP: -2.3686  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180235  Sterimol/B1: 2.32842  Sterimol/B2: 2.66714  Sterimol/B3: 3.41876
  Sterimol/B4: 4.94892  Sterimol/L: 9.01522 
 
 Surface and Volume Properties
  Accessible surface: 287.038  Positive charged surface: 233.038  Negative charged surface: 53.9995  Volume: 107.875
  Hydrophobic surface: 88.0735  Hydrophilic surface: 198.9645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.