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NCID-ZINC01647035

 MMsINC code: MMs02287618
Type: Neutral
Formula: C6H11NO2
SMILES:   OC(=O)C1(N(C)C)CC1
InChI:   InChI=1/C6H11NO2/c1-7(2)6(3-4-6)5(8)9/h3-4H2,1-2H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.159 g/mol  logS: -0.03665  SlogP: 0.1652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34262  Sterimol/B1: 2.33784  Sterimol/B2: 3.60462  Sterimol/B3: 3.90733
  Sterimol/B4: 3.99752  Sterimol/L: 8.72595 
 
 Surface and Volume Properties
  Accessible surface: 305.317  Positive charged surface: 223.792  Negative charged surface: 81.525  Volume: 131.125
  Hydrophobic surface: 178.832  Hydrophilic surface: 126.485
 
 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.