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AURORAFEINCHEMIE-ZINC01754610

 MMsINC code: MMs00448945
Type: Neutral
Formula: C4H11NO
SMILES:   ONC(C)(C)C
InChI:   InChI=1/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.138 g/mol  logS: -0.06692  SlogP: 0.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.592441  Sterimol/B1: 1.969  Sterimol/B2: 3.2319  Sterimol/B3: 3.39865
  Sterimol/B4: 4.69067  Sterimol/L: 8.13339 
 
 Surface and Volume Properties
  Accessible surface: 269.942  Positive charged surface: 191.016  Negative charged surface: 78.9254  Volume: 102.625
  Hydrophobic surface: 138.88  Hydrophilic surface: 131.062
 
 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.