MMsINC Database Search


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MMsINC code: MMs02378886

Type: Neutral
Formula: C₂₃H₁₆O₂

SMILES:

O=C1C(C(=C(C1=O)c1ccccc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H16O2/c24-22-20(17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21(23(22)25)18-14-8-3-9-15-18/h1-15,20H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.763 kcal/mol

Physical Properties
Molecular Weight: 324.379 g/mol	logS: -6.16681	SlogP: 4.533	Reactive groups: 1

Topological Properties
Globularity: 0.246758	Sterimol/B1: 2.98079	Sterimol/B2: 5.12356	Sterimol/B3: 5.6009
Sterimol/B4: 6.66912	Sterimol/L: 14.3319

Surface and Volume Properties
Accessible surface: 560.875	Positive charged surface: 287.216	Negative charged surface: 273.659	Volume: 325.125
Hydrophobic surface: 478.938	Hydrophilic surface: 81.937

Pharmacophoric Properties
Hydrogen bond donors: 0	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.