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CHEMBRIDGE-ZINC04651883

 MMsINC code: MMs00774449
Type: Neutral
Formula: C13H17NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C13H17NO5S/c1-7-8(2)20-12(11(7)13(18)19-3)14-9(15)5-4-6-10(16)17/h4-6H2,1-3H3,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.347 g/mol  logS: -2.36902  SlogP: 2.34494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228825  Sterimol/B1: 3.04872  Sterimol/B2: 3.07108  Sterimol/B3: 5.12656
  Sterimol/B4: 6.32994  Sterimol/L: 16.4105 
 
 Surface and Volume Properties
  Accessible surface: 548.606  Positive charged surface: 353.135  Negative charged surface: 195.471  Volume: 269
  Hydrophobic surface: 378.827  Hydrophilic surface: 169.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00774450
CHEMBRIDGE-ZINC04651883