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PUBCHEM-ZINC05887405

 MMsINC code: MMs03429743
Type: Neutral
Formula: C16H23NO4S
SMILES:   SCC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
InChI:   InChI=1/C16H23NO4S/c1-10(2)7-12(9-22)15(19)17-14(16(20)21)8-11-3-5-13(18)6-4-11/h3-6,10,12,14,18,22H,7-9H2,1-2H3,(H,17,19)(H,20,21)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -3.84418  SlogP: 2.09617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109965  Sterimol/B1: 2.30819  Sterimol/B2: 4.86656  Sterimol/B3: 5.19292
  Sterimol/B4: 7.28867  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 573.265  Positive charged surface: 353.134  Negative charged surface: 220.13  Volume: 311.375
  Hydrophobic surface: 330.147  Hydrophilic surface: 243.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03429744
PUBCHEM-ZINC05887405