MMsINC Database Search


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MMsINC code: MMs02271817

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

Oc1ccccc1\C=C\C(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-20-14-8-7-9-17(20)15-16-21(24)22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-16,22-23H/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.533 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.30549	SlogP: 4.8066	Reactive groups: 1

Topological Properties
Globularity: 0.139672	Sterimol/B1: 2.13756	Sterimol/B2: 3.84067	Sterimol/B3: 4.55159
Sterimol/B4: 8.90471	Sterimol/L: 15.7277

Surface and Volume Properties
Accessible surface: 581.742	Positive charged surface: 311.172	Negative charged surface: 270.57	Volume: 321.75
Hydrophobic surface: 518.828	Hydrophilic surface: 62.914

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