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ASINEX-ZINC01677393

 MMsINC code: MMs00255693
Type: Neutral
Formula: C9H17NO2
SMILES:   OC(=O)CN1C(CCCC1C)C
InChI:   InChI=1/C9H17NO2/c1-7-4-3-5-8(2)10(7)6-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.24 g/mol  logS: -0.89284  SlogP: 1.3339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265163  Sterimol/B1: 2.01811  Sterimol/B2: 2.51865  Sterimol/B3: 4.77747
  Sterimol/B4: 6.25112  Sterimol/L: 10.8286 
 
 Surface and Volume Properties
  Accessible surface: 366.019  Positive charged surface: 258.857  Negative charged surface: 107.162  Volume: 176.625
  Hydrophobic surface: 235.13  Hydrophilic surface: 130.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.