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IFLAB-ZINC01646694

 MMsINC code: MMs01985227
Type: Neutral
Formula: C6H13NO2
SMILES:   O(C(=O)C(N)(C)C)CC
InChI:   InChI=1/C6H13NO2/c1-4-9-5(8)6(2,3)7/h4,7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.6717  SlogP: 0.2868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170451  Sterimol/B1: 3.16715  Sterimol/B2: 3.2276  Sterimol/B3: 3.6049
  Sterimol/B4: 3.67578  Sterimol/L: 10.8197 
 
 Surface and Volume Properties
  Accessible surface: 338.275  Positive charged surface: 244.436  Negative charged surface: 93.8389  Volume: 139.5
  Hydrophobic surface: 200.505  Hydrophilic surface: 137.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.