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BACHEM-ZINC02560917

 MMsINC code: MMs00484024
Type: Neutral
Formula: C8H17NO2
SMILES:   O(C(C)(C)C)C(=O)C(N)CC
InChI:   InChI=1/C8H17NO2/c1-5-6(9)7(10)11-8(2,3)4/h6H,5,9H2,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.20068  SlogP: 1.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133733  Sterimol/B1: 2.81609  Sterimol/B2: 3.18625  Sterimol/B3: 3.53326
  Sterimol/B4: 4.59756  Sterimol/L: 11.2699 
 
 Surface and Volume Properties
  Accessible surface: 380.324  Positive charged surface: 270.395  Negative charged surface: 109.929  Volume: 174
  Hydrophobic surface: 234.557  Hydrophilic surface: 145.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.