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APOLLO-ZINC00163883

 MMsINC code: MMs00047379
Type: Neutral
Formula: C7H15NO
SMILES:   O=C(NC)CC(C)(C)C
InChI:   InChI=1/C7H15NO/c1-7(2,3)5-6(9)8-4/h5H2,1-4H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.203 g/mol  logS: -1.5179  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188753  Sterimol/B1: 2.13424  Sterimol/B2: 2.3747  Sterimol/B3: 3.90697
  Sterimol/B4: 4.87453  Sterimol/L: 10.8954 
 
 Surface and Volume Properties
  Accessible surface: 335.848  Positive charged surface: 264.878  Negative charged surface: 70.97  Volume: 148.875
  Hydrophobic surface: 242.071  Hydrophilic surface: 93.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.