MMsINC Database Search


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MMsINC code: MMs03518136

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)C\C=C/c1ccccc1

InChI:

InChI=1/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2/b12-7-,14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2698 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.54615	SlogP: 3.9564	Reactive groups: 0

Topological Properties
Globularity: 0.0437817	Sterimol/B1: 2.45697	Sterimol/B2: 3.21143	Sterimol/B3: 4.14442
Sterimol/B4: 6.35594	Sterimol/L: 17.1401

Surface and Volume Properties
Accessible surface: 545.66	Positive charged surface: 288.236	Negative charged surface: 257.424	Volume: 274.625
Hydrophobic surface: 484.33	Hydrophilic surface: 61.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.