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ASINEX-ZINC01677392

 MMsINC code: MMs00255692
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+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.181 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: 0.278156  Sterimol/B1: 2.42109  Sterimol/B2: 2.54342  Sterimol/B3: 4.0522
  Sterimol/B4: 7.21475  Sterimol/L: 10.2988 
 
 Surface and Volume Properties
  Accessible surface: 361.629  Positive charged surface: 264.3  Negative charged surface: 97.329  Volume: 176.875
  Hydrophobic surface: 247.186  Hydrophilic surface: 114.443
 
 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.