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IBS-ZINC04764394

 MMsINC code: MMs01892084
Type: Neutral
Formula: C6H13NO2
SMILES:   OC(=O)CC(CN)(C)C
InChI:   InChI=1/C6H13NO2/c1-6(2,4-7)3-5(8)9/h3-4,7H2,1-2H3,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: 0.23503  SlogP: 0.446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277218  Sterimol/B1: 2.19284  Sterimol/B2: 2.71796  Sterimol/B3: 3.73106
  Sterimol/B4: 4.9224  Sterimol/L: 10.3649 
 
 Surface and Volume Properties
  Accessible surface: 310.279  Positive charged surface: 225.208  Negative charged surface: 85.0714  Volume: 134.625
  Hydrophobic surface: 141.255  Hydrophilic surface: 169.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.