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PUBCHEM-ZINC05501130

 MMsINC code: MMs03288656
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(C)C)C(CC)(C)C
InChI:   InChI=1/C9H19NO/c1-6-9(4,5)8(11)10-7(2)3/h7H,6H2,1-5H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.54542  SlogP: 1.9472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137314  Sterimol/B1: 3.06712  Sterimol/B2: 3.35786  Sterimol/B3: 3.81801
  Sterimol/B4: 3.89633  Sterimol/L: 11.945 
 
 Surface and Volume Properties
  Accessible surface: 380.748  Positive charged surface: 265.025  Negative charged surface: 115.724  Volume: 183
  Hydrophobic surface: 262.628  Hydrophilic surface: 118.12
 
 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.