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PUBCHEM-ZINC05350624

 MMsINC code: MMs03245481
Type: Neutral
Formula: C6H13NO2
SMILES:   OC(=O)C(N(C)C)(C)C
InChI:   InChI=1/C6H13NO2/c1-6(2,5(8)9)7(3)4/h1-4H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.13869  SlogP: 0.4112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.501116  Sterimol/B1: 2.07709  Sterimol/B2: 2.53796  Sterimol/B3: 4.1466
  Sterimol/B4: 5.52461  Sterimol/L: 8.47289 
 
 Surface and Volume Properties
  Accessible surface: 307.488  Positive charged surface: 231.231  Negative charged surface: 76.257  Volume: 136.625
  Hydrophobic surface: 193.301  Hydrophilic surface: 114.187
 
 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.