MMsINC Database Search


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MMsINC code: MMs01717900

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1c2c(cccc2)C(=O)/C(=C\c2cc(O)ccc2)/C1c1ccccc1

InChI:

InChI=1/C22H16O3/c23-17-10-6-7-15(13-17)14-19-21(24)18-11-4-5-12-20(18)25-22(19)16-8-2-1-3-9-16/h1-14,22-23H/b19-14-/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.444 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.57827	SlogP: 4.8877	Reactive groups: 1

Topological Properties
Globularity: 0.113201	Sterimol/B1: 2.47815	Sterimol/B2: 3.70139	Sterimol/B3: 4.91384
Sterimol/B4: 8.22846	Sterimol/L: 14.7948

Surface and Volume Properties
Accessible surface: 550.171	Positive charged surface: 287.221	Negative charged surface: 262.949	Volume: 315.625
Hydrophobic surface: 454.316	Hydrophilic surface: 95.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.