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PUBCHEM-ZINC05498209

 MMsINC code: MMs03287383
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(C)C)CC(C)(C)C
InChI:   InChI=1/C9H19NO/c1-7(2)10-8(11)6-9(3,4)5/h7H,6H2,1-5H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.17232  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128269  Sterimol/B1: 2.45998  Sterimol/B2: 3.34029  Sterimol/B3: 3.38504
  Sterimol/B4: 4.55341  Sterimol/L: 12.0374 
 
 Surface and Volume Properties
  Accessible surface: 388.944  Positive charged surface: 284.307  Negative charged surface: 104.638  Volume: 183.25
  Hydrophobic surface: 268.96  Hydrophilic surface: 119.984
 
 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.