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MAYBRIDGE-ZINC00895399

 MMsINC code: MMs02147683
Type: Neutral
Formula: C4H9NO3
SMILES:   OC(C(N)C(O)=O)C
InChI:   InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.59759  SlogP: -1.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170422  Sterimol/B1: 2.80866  Sterimol/B2: 3.01371  Sterimol/B3: 3.70437
  Sterimol/B4: 3.77995  Sterimol/L: 8.7665 
 
 Surface and Volume Properties
  Accessible surface: 287.035  Positive charged surface: 199.08  Negative charged surface: 87.9548  Volume: 110.25
  Hydrophobic surface: 82.7569  Hydrophilic surface: 204.2781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.