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NCID-ZINC04748014

 MMsINC code: MMs02400090
Type: Neutral
Formula: C5H11NO3
SMILES:   OCC(NC(O)=O)(C)C
InChI:   InChI=1/C5H11NO3/c1-5(2,3-7)6-4(8)9/h6-7H,3H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.1184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.12052  SlogP: 0.0249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291111  Sterimol/B1: 2.1333  Sterimol/B2: 2.37479  Sterimol/B3: 3.97761
  Sterimol/B4: 4.87445  Sterimol/L: 10.2363 
 
 Surface and Volume Properties
  Accessible surface: 305.299  Positive charged surface: 217.463  Negative charged surface: 87.8363  Volume: 125.5
  Hydrophobic surface: 119.898  Hydrophilic surface: 185.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.