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PUBCHEM-ZINC02555038

 MMsINC code: MMs02900330
Type: Neutral
Formula: C18H27NO5S
SMILES:   S(Cc1ccc(OC)cc1)C(C(NC(OC(C)(C)C)=O)C(O)=O)(C)C
InChI:   InChI=1/C18H27NO5S/c1-17(2,3)24-16(22)19-14(15(20)21)18(4,5)25-11-12-7-9-13(23-6)10-8-12/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.482 g/mol  logS: -4.28198  SlogP: 3.9513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633233  Sterimol/B1: 1.969  Sterimol/B2: 3.99853  Sterimol/B3: 4.15442
  Sterimol/B4: 6.12085  Sterimol/L: 20.5174 
 
 Surface and Volume Properties
  Accessible surface: 652.058  Positive charged surface: 433.922  Negative charged surface: 218.136  Volume: 355.625
  Hydrophobic surface: 440.75  Hydrophilic surface: 211.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02900331
PUBCHEM-ZINC02555038