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PUBCHEM-ZINC05427900

 MMsINC code: MMs03267504
Type: Neutral
Formula: C9H17NO
SMILES:   O=C(N1CCCCC1C)CC
InChI:   InChI=1/C9H17NO/c1-3-9(11)10-7-5-4-6-8(10)2/h8H,3-7H2,1-2H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.241 g/mol  logS: -0.94761  SlogP: 1.7974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12226  Sterimol/B1: 2.71564  Sterimol/B2: 3.42029  Sterimol/B3: 4.17412
  Sterimol/B4: 4.68769  Sterimol/L: 10.8816 
 
 Surface and Volume Properties
  Accessible surface: 359.929  Positive charged surface: 283.443  Negative charged surface: 76.4858  Volume: 172.125
  Hydrophobic surface: 302.067  Hydrophilic surface: 57.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.