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NCID-ZINC01718597

 MMsINC code: MMs02343903
Type: Neutral
Formula: C5H11NO3
SMILES:   O(CC)C(=O)NCCO
InChI:   InChI=1/C5H11NO3/c1-2-9-5(8)6-3-4-7/h7H,2-4H2,1H3,(H,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.69837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.0354  SlogP: -0.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440029  Sterimol/B1: 2.3938  Sterimol/B2: 2.62485  Sterimol/B3: 2.67702
  Sterimol/B4: 4.02329  Sterimol/L: 11.9981 
 
 Surface and Volume Properties
  Accessible surface: 338.104  Positive charged surface: 264.389  Negative charged surface: 73.7145  Volume: 130.875
  Hydrophobic surface: 198.274  Hydrophilic surface: 139.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.