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ASINEX-ZINC00285665

 MMsINC code: MMs00108802
Type: Neutral
Formula: C16H23NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(OC)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H23NO4S/c1-11-9-12(2)15(13(3)10-11)22(19,20)17-7-5-14(6-8-17)16(18)21-4/h9-10,14H,5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -2.81033  SlogP: 2.18556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720933  Sterimol/B1: 2.5555  Sterimol/B2: 4.5025  Sterimol/B3: 5.02356
  Sterimol/B4: 5.5414  Sterimol/L: 16.8802 
 
 Surface and Volume Properties
  Accessible surface: 547.721  Positive charged surface: 375.304  Negative charged surface: 172.418  Volume: 305.5
  Hydrophobic surface: 472.06  Hydrophilic surface: 75.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.