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NCID-ZINC01720463

 MMsINC code: MMs02345477
Type: Neutral
Formula: C8H15NO2
SMILES:   O=C(CCC(=O)NC(C)C)C
InChI:   InChI=1/C8H15NO2/c1-6(2)9-8(11)5-4-7(3)10/h6H,4-5H2,1-3H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.51892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.52008  SlogP: 0.8802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0567475  Sterimol/B1: 2.23861  Sterimol/B2: 2.4974  Sterimol/B3: 3.40781
  Sterimol/B4: 4.52552  Sterimol/L: 13.2323 
 
 Surface and Volume Properties
  Accessible surface: 390.88  Positive charged surface: 273.224  Negative charged surface: 117.656  Volume: 168.5
  Hydrophobic surface: 268.643  Hydrophilic surface: 122.237
 
 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.