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PUBCHEM-ZINC05470465

 MMsINC code: MMs03279048
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(N(CC)CC)C(C)(C)C
InChI:   InChI=1/C9H19NO/c1-6-10(7-2)8(11)9(3,4)5/h6-7H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -0.92421  SlogP: 1.9009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259007  Sterimol/B1: 2.36236  Sterimol/B2: 3.14686  Sterimol/B3: 3.56646
  Sterimol/B4: 6.23864  Sterimol/L: 10.3133 
 
 Surface and Volume Properties
  Accessible surface: 364.813  Positive charged surface: 257.43  Negative charged surface: 107.383  Volume: 179.125
  Hydrophobic surface: 255.29  Hydrophilic surface: 109.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.