MMsINC Database Search


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MMsINC code: MMs02261429

Type: Neutral
Formula: C₂₁H₁₆O₂

SMILES:

O=C(C=1C2CC(C=C2)C=1C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16O2/c22-20(14-7-3-1-4-8-14)18-16-11-12-17(13-16)19(18)21(23)15-9-5-2-6-10-15/h1-12,16-17H,13H2/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.754 kcal/mol

Physical Properties
Molecular Weight: 300.357 g/mol	logS: -5.14572	SlogP: 4.2547	Reactive groups: 1

Topological Properties
Globularity: 0.246763	Sterimol/B1: 2.27749	Sterimol/B2: 3.26343	Sterimol/B3: 5.0855
Sterimol/B4: 8.18017	Sterimol/L: 12.6656

Surface and Volume Properties
Accessible surface: 538.877	Positive charged surface: 288.51	Negative charged surface: 250.368	Volume: 301.375
Hydrophobic surface: 451.035	Hydrophilic surface: 87.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.