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PUBCHEM-ZINC05530324

 MMsINC code: MMs03299628
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CC(CC(C1)C)C)C
InChI:   InChI=1/C9H17NO/c1-7-4-8(2)6-10(5-7)9(3)11/h7-8H,4-6H2,1-3H3/t7-,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.82217  SlogP: 1.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139269  Sterimol/B1: 1.97255  Sterimol/B2: 2.90892  Sterimol/B3: 3.10116
  Sterimol/B4: 7.28955  Sterimol/L: 10.6009 
 
 Surface and Volume Properties
  Accessible surface: 367.713  Positive charged surface: 269.952  Negative charged surface: 97.7615  Volume: 170.875
  Hydrophobic surface: 284.108  Hydrophilic surface: 83.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.