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CHEMBLOCK-ZINC04625421

 MMsINC code: MMs00565170
Type: Tautomer
Formula: C18H22O5
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)C(C(=O)CCC)C(=O)C1
InChI:   InChI=1/C18H22O5/c1-4-5-13(19)18-14(20)8-12(9-15(18)21)11-6-7-16(22-2)17(10-11)23-3/h6-7,10,12,18H,4-5,8-9H2,1-3H3/t12-,18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.369 g/mol  logS: -2.78279  SlogP: 2.7048  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0446812  Sterimol/B1: 2.97783  Sterimol/B2: 3.85305  Sterimol/B3: 4.78778
  Sterimol/B4: 5.66833  Sterimol/L: 18.7518 
 
 Surface and Volume Properties
  Accessible surface: 579.905  Positive charged surface: 416.451  Negative charged surface: 163.454  Volume: 308.125
  Hydrophobic surface: 450.673  Hydrophilic surface: 129.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs00565169
CHEMBLOCK-ZINC04625421