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PUBCHEM-ZINC02744700

 MMsINC code: MMs02915210
Type: Neutral
Formula: C16H23NO5S
SMILES:   s1c(C(OC(C)C)=O)c(C)c(C(OC(C)C)=O)c1NC(=O)CC
InChI:   InChI=1/C16H23NO5S/c1-7-11(18)17-14-12(15(19)21-8(2)3)10(6)13(23-14)16(20)22-9(4)5/h8-9H,7H2,1-6H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.0253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.428 g/mol  logS: -4.1468  SlogP: 3.53542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0573951  Sterimol/B1: 2.21949  Sterimol/B2: 3.53719  Sterimol/B3: 3.80822
  Sterimol/B4: 11.1296  Sterimol/L: 16.0686 
 
 Surface and Volume Properties
  Accessible surface: 624.312  Positive charged surface: 392.283  Negative charged surface: 232.029  Volume: 325
  Hydrophobic surface: 433.818  Hydrophilic surface: 190.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.