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PUBCHEM-ZINC02004613

 MMsINC code: MMs02845276
Type: Neutral
Formula: C6H15NO2
SMILES:   OCC(NC(CO)C)C
InChI:   InChI=1/C6H15NO2/c1-5(3-8)7-6(2)4-9/h5-9H,3-4H2,1-2H3/t5-,6+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.8456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.39318  SlogP: -0.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213563  Sterimol/B1: 2.32905  Sterimol/B2: 2.37008  Sterimol/B3: 3.66034
  Sterimol/B4: 4.94606  Sterimol/L: 9.28092 
 
 Surface and Volume Properties
  Accessible surface: 341.81  Positive charged surface: 274.097  Negative charged surface: 67.7132  Volume: 146.25
  Hydrophobic surface: 199.171  Hydrophilic surface: 142.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02845277
PUBCHEM-ZINC02004613