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NCID-ZINC01677388

 MMsINC code: MMs02312379
Type: Neutral
Formula: C7H15NO2
SMILES:   OC(=O)CN(CC(C)C)C
InChI:   InChI=1/C7H15NO2/c1-6(2)4-8(3)5-7(9)10/h6H,4-5H2,1-3H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -0.21502  SlogP: 0.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183407  Sterimol/B1: 1.969  Sterimol/B2: 3.22217  Sterimol/B3: 3.58578
  Sterimol/B4: 4.71199  Sterimol/L: 11.6915 
 
 Surface and Volume Properties
  Accessible surface: 350.871  Positive charged surface: 265.469  Negative charged surface: 85.4019  Volume: 156.625
  Hydrophobic surface: 217.23  Hydrophilic surface: 133.641
 
 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.