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ASINEX-ZINC02585516

 MMsINC code: MMs00275465
Type: Neutral
Formula: C7H13NO2
SMILES:   OC(=O)CC1NCCCC1
InChI:   InChI=1/C7H13NO2/c9-7(10)5-6-3-1-2-4-8-6/h6,8H,1-5H2,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.77697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.186 g/mol  logS: 0.01061  SlogP: 0.6032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10937  Sterimol/B1: 2.56332  Sterimol/B2: 2.90653  Sterimol/B3: 3.26694
  Sterimol/B4: 4.75662  Sterimol/L: 10.8451 
 
 Surface and Volume Properties
  Accessible surface: 328.801  Positive charged surface: 250.406  Negative charged surface: 78.3949  Volume: 143.875
  Hydrophobic surface: 221.588  Hydrophilic surface: 107.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.