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PUBCHEM-ZINC02767841

 MMsINC code: MMs02920703
Type: Neutral
Formula: C14H17NO5S
SMILES:   s1c(NC(=O)\C=C\C(O)=O)c(cc1CCC)C(OCC)=O
InChI:   InChI=1/C14H17NO5S/c1-3-5-9-8-10(14(19)20-4-2)13(21-9)15-11(16)6-7-12(17)18/h6-8H,3-5H2,1-2H3,(H,15,16)(H,17,18)/b7-6+

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Potential Energy
Epot(MMFF94)=23.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.358 g/mol  logS: -3.79296  SlogP: 2.45657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258099  Sterimol/B1: 2.3287  Sterimol/B2: 2.45508  Sterimol/B3: 3.23468
  Sterimol/B4: 11.3724  Sterimol/L: 16.5482 
 
 Surface and Volume Properties
  Accessible surface: 581.162  Positive charged surface: 363.004  Negative charged surface: 218.157  Volume: 281.875
  Hydrophobic surface: 361.492  Hydrophilic surface: 219.67
 
 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


MMs02920704
PUBCHEM-ZINC02767841