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NCID-ZINC00396291

 MMsINC code: MMs02215503
Type: Neutral
Formula: C5H11NO3
SMILES:   OCCN(CCO)C=O
InChI:   InChI=1/C5H11NO3/c7-3-1-6(5-9)2-4-8/h5,7-8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.147 g/mol  logS: 0.85168  SlogP: -1.5706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169511  Sterimol/B1: 2.37928  Sterimol/B2: 2.445  Sterimol/B3: 3.9968
  Sterimol/B4: 4.45497  Sterimol/L: 9.97343 
 
 Surface and Volume Properties
  Accessible surface: 314.45  Positive charged surface: 264.229  Negative charged surface: 50.2211  Volume: 129.5
  Hydrophobic surface: 177.436  Hydrophilic surface: 137.014
 
 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.