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PUBCHEM-ZINC06039991

 MMsINC code: MMs03508618
Type: Neutral
Formula: C9H19NO
SMILES:   O=C(NC(C)C)CCCCC
InChI:   InChI=1/C9H19NO/c1-4-5-6-7-9(11)10-8(2)3/h8H,4-7H2,1-3H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.594723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.257 g/mol  logS: -2.17232  SlogP: 2.0913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473116  Sterimol/B1: 2.8837  Sterimol/B2: 3.09419  Sterimol/B3: 3.17591
  Sterimol/B4: 3.65057  Sterimol/L: 14.5405 
 
 Surface and Volume Properties
  Accessible surface: 412.541  Positive charged surface: 313.581  Negative charged surface: 98.9598  Volume: 183.375
  Hydrophobic surface: 307.796  Hydrophilic surface: 104.745
 
 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.