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ENAMINE-ZINC03885969

 MMsINC code: MMs01527624
Type: Neutral
Formula: C19H26O4S
SMILES:   S(CC(OC1CC(CCC1C(C)C)C)=O)c1ccccc1C(O)=O
InChI:   InChI=1/C19H26O4S/c1-12(2)14-9-8-13(3)10-16(14)23-18(20)11-24-17-7-5-4-6-15(17)19(21)22/h4-7,12-14,16H,8-11H2,1-3H3,(H,21,22)/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.479 g/mol  logS: -6.00242  SlogP: 4.4809  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0880688  Sterimol/B1: 2.25679  Sterimol/B2: 3.45431  Sterimol/B3: 4.96712
  Sterimol/B4: 9.00866  Sterimol/L: 16.627 
 
 Surface and Volume Properties
  Accessible surface: 619.435  Positive charged surface: 399.212  Negative charged surface: 220.223  Volume: 341.25
  Hydrophobic surface: 423.864  Hydrophilic surface: 195.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01527625
ENAMINE-ZINC03885969