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PUBCHEM-ZINC03132393

 MMsINC code: MMs02999127
Type: Neutral
Formula: C8H17NO2
SMILES:   O(NC(=O)C(C)C)C(C)(C)C
InChI:   InChI=1/C8H17NO2/c1-6(2)7(10)9-11-8(3,4)5/h6H,1-5H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.229 g/mol  logS: -1.4102  SlogP: 1.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118398  Sterimol/B1: 2.04656  Sterimol/B2: 3.14922  Sterimol/B3: 3.53935
  Sterimol/B4: 4.80853  Sterimol/L: 12.0479 
 
 Surface and Volume Properties
  Accessible surface: 386.402  Positive charged surface: 260.424  Negative charged surface: 125.978  Volume: 176
  Hydrophobic surface: 250.163  Hydrophilic surface: 136.239
 
 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.