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APOLLO-ZINC00166617

 MMsINC code: MMs00048103
Type: Neutral
Formula: C11H12O4S
SMILES:   s1cccc1C(=O)C(C(=O)C)C(OCC)=O
InChI:   InChI=1/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.279 g/mol  logS: -2.32703  SlogP: 1.6991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750459  Sterimol/B1: 2.82376  Sterimol/B2: 3.44649  Sterimol/B3: 4.10578
  Sterimol/B4: 5.06286  Sterimol/L: 14.3554 
 
 Surface and Volume Properties
  Accessible surface: 447.263  Positive charged surface: 240.586  Negative charged surface: 206.677  Volume: 215.125
  Hydrophobic surface: 334.383  Hydrophilic surface: 112.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00048106
APOLLO-ZINC00166617


MMs00048105
APOLLO-ZINC00166617


MMs00048107
APOLLO-ZINC00166617


MMs00048104
APOLLO-ZINC00166617