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PUBCHEM-ZINC05952287

 MMsINC code: MMs03457696
Type: Neutral
Formula: C14H19NO5S
SMILES:   s1c(NC(=O)CCC(O)=O)c(cc1CCC)C(OCC)=O
InChI:   InChI=1/C14H19NO5S/c1-3-5-9-8-10(14(19)20-4-2)13(21-9)15-11(16)6-7-12(17)18/h8H,3-7H2,1-2H3,(H,15,16)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.374 g/mol  logS: -3.05098  SlogP: 2.68057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029099  Sterimol/B1: 2.30024  Sterimol/B2: 2.45404  Sterimol/B3: 3.22793
  Sterimol/B4: 11.4694  Sterimol/L: 16.3668 
 
 Surface and Volume Properties
  Accessible surface: 588.059  Positive charged surface: 396.859  Negative charged surface: 191.2  Volume: 286.625
  Hydrophobic surface: 376.549  Hydrophilic surface: 211.51
 
 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


MMs03457697
PUBCHEM-ZINC05952287