MMsINC Database Search


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MMsINC code: MMs02419378

Type: Neutral
Formula: C₂₂H₁₆O₃

SMILES:

O1C(C(=C(c2ccccc2)C1=O)c1ccccc1)c1ccc(O)cc1

InChI:

InChI=1/C22H16O3/c23-18-13-11-17(12-14-18)21-19(15-7-3-1-4-8-15)20(22(24)25-21)16-9-5-2-6-10-16/h1-14,21,23H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9944 kcal/mol

Physical Properties
Molecular Weight: 328.367 g/mol	logS: -5.6143	SlogP: 4.6966	Reactive groups: 0

Topological Properties
Globularity: 0.2247	Sterimol/B1: 3.27256	Sterimol/B2: 4.73517	Sterimol/B3: 5.15591
Sterimol/B4: 6.883	Sterimol/L: 14.7333

Surface and Volume Properties
Accessible surface: 562.231	Positive charged surface: 306.352	Negative charged surface: 255.879	Volume: 321.5
Hydrophobic surface: 450.272	Hydrophilic surface: 111.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.