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PUBCHEM-ZINC06020937

 MMsINC code: MMs03496116
Type: Neutral
Formula: C6H15NO2
SMILES:   O(C(N)(CC(O)C)C)C
InChI:   InChI=1/C6H15NO2/c1-5(8)4-6(2,7)9-3/h5,8H,4,7H2,1-3H3/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: -0.13415  SlogP: 0.0786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2311  Sterimol/B1: 2.90302  Sterimol/B2: 3.55281  Sterimol/B3: 3.66299
  Sterimol/B4: 3.67569  Sterimol/L: 9.8391 
 
 Surface and Volume Properties
  Accessible surface: 334.317  Positive charged surface: 272.152  Negative charged surface: 62.1656  Volume: 145
  Hydrophobic surface: 205.588  Hydrophilic surface: 128.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.