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NCID-ZINC01686344

 MMsINC code: MMs02319263
Type: Neutral
Formula: C6H13NO3
SMILES:   O(CCC)C(=O)NCCO
InChI:   InChI=1/C6H13NO3/c1-2-5-10-6(9)7-3-4-8/h8H,2-5H2,1H3,(H,7,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.61794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.174 g/mol  logS: -0.16637  SlogP: 0.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361738  Sterimol/B1: 2.51785  Sterimol/B2: 2.7427  Sterimol/B3: 2.97007
  Sterimol/B4: 3.39162  Sterimol/L: 13.1763 
 
 Surface and Volume Properties
  Accessible surface: 367.547  Positive charged surface: 289.62  Negative charged surface: 77.9269  Volume: 148.125
  Hydrophobic surface: 229.887  Hydrophilic surface: 137.66
 
 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.