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NCID-ZINC04887336

 MMsINC code: MMs02412693
Type: Neutral
Formula: C2H5NO3
SMILES:   OC(=O)CNO
InChI:   InChI=1/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 91.066 g/mol  logS: 0.91887  SlogP: -0.9502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0514728  Sterimol/B1: 2.255  Sterimol/B2: 2.2565  Sterimol/B3: 2.46734
  Sterimol/B4: 3.70419  Sterimol/L: 9.06299 
 
 Surface and Volume Properties
  Accessible surface: 239.352  Positive charged surface: 153.403  Negative charged surface: 85.9489  Volume: 75.375
  Hydrophobic surface: 48.3835  Hydrophilic surface: 190.9685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02412694
NCID-ZINC04887336