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NCID-ZINC01602258

 MMsINC code: MMs02255125
Type: Neutral
Formula: C4H9NO3
SMILES:   O(CC(=O)N)CCO
InChI:   InChI=1/C4H9NO3/c5-4(7)3-8-2-1-6/h6H,1-3H2,(H2,5,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.12 g/mol  logS: 0.1908  SlogP: -1.5194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571903  Sterimol/B1: 2.4687  Sterimol/B2: 2.82921  Sterimol/B3: 3.06842
  Sterimol/B4: 3.42345  Sterimol/L: 10.3976 
 
 Surface and Volume Properties
  Accessible surface: 308.058  Positive charged surface: 238.787  Negative charged surface: 69.2705  Volume: 110.25
  Hydrophobic surface: 133.148  Hydrophilic surface: 174.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.