MMsINC Database Search


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MMsINC code: MMs00795626

Type: Neutral
Formula: C₂₂H₁₈O₆

SMILES:

o1cccc1C(Oc1cc(OC)ccc1C(=O)\C=C\c1ccccc1OC)=O

InChI:

InChI=1/C22H18O6/c1-25-16-10-11-17(21(14-16)28-22(24)20-8-5-13-27-20)18(23)12-9-15-6-3-4-7-19(15)26-2/h3-14H,1-2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.865 kcal/mol

Physical Properties
Molecular Weight: 378.38 g/mol	logS: -5.9299	SlogP: 4.4121	Reactive groups: 1

Topological Properties
Globularity: 0.0285847	Sterimol/B1: 1.969	Sterimol/B2: 3.06464	Sterimol/B3: 3.68233
Sterimol/B4: 12.4258	Sterimol/L: 15.7504

Surface and Volume Properties
Accessible surface: 671.559	Positive charged surface: 395.67	Negative charged surface: 275.889	Volume: 354.375
Hydrophobic surface: 592.722	Hydrophilic surface: 78.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules: no related molecules available.