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ASINEX-ZINC00198177

 MMsINC code: MMs00090672
Type: Neutral
Formula: C14H21NO4
SMILES:   O1C2(CCCCC2)C(CC1=O)C(=O)N1CCOCC1
InChI:   InChI=1/C14H21NO4/c16-12-10-11(13(17)15-6-8-18-9-7-15)14(19-12)4-2-1-3-5-14/h11H,1-10H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -1.61515  SlogP: 1.1112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239591  Sterimol/B1: 2.17852  Sterimol/B2: 3.56082  Sterimol/B3: 4.15717
  Sterimol/B4: 7.33444  Sterimol/L: 11.9909 
 
 Surface and Volume Properties
  Accessible surface: 460.762  Positive charged surface: 344.371  Negative charged surface: 116.391  Volume: 252.875
  Hydrophobic surface: 368.707  Hydrophilic surface: 92.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.