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ENAMINE-ZINC04219129

 MMsINC code: MMs01536234
Type: Neutral
Formula: C11H13NO4S
SMILES:   s1cccc1C(=O)CCC(=O)NCCC(O)=O
InChI:   InChI=1/C11H13NO4S/c13-8(9-2-1-7-17-9)3-4-10(14)12-6-5-11(15)16/h1-2,7H,3-6H2,(H,12,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=8.79185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.31063  SlogP: 1.3019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010968  Sterimol/B1: 2.37432  Sterimol/B2: 2.37658  Sterimol/B3: 3.6962
  Sterimol/B4: 3.76553  Sterimol/L: 17.9616 
 
 Surface and Volume Properties
  Accessible surface: 482.624  Positive charged surface: 271.997  Negative charged surface: 210.627  Volume: 227.25
  Hydrophobic surface: 303.554  Hydrophilic surface: 179.07
 
 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


MMs01536235
ENAMINE-ZINC04219129