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PUBCHEM-ZINC05591221

 MMsINC code: MMs03315847
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NCCC)C(CC)(C)C
InChI:   InChI=1/C9H19NO/c1-5-7-10-8(11)9(3,4)6-2/h5-7H2,1-4H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -1.41998  SlogP: 1.9488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979931  Sterimol/B1: 3.31538  Sterimol/B2: 3.42978  Sterimol/B3: 3.62367
  Sterimol/B4: 3.62459  Sterimol/L: 13.259 
 
 Surface and Volume Properties
  Accessible surface: 390.56  Positive charged surface: 282.186  Negative charged surface: 108.374  Volume: 183
  Hydrophobic surface: 285.224  Hydrophilic surface: 105.336
 
 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.