MMsINC Database Search


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MMsINC code: MMs01820103

Type: Neutral
Formula: C₂₀H₁₅ClO

SMILES:

Cl\C(=C(\c1ccc(O)cc1)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C20H15ClO/c21-20(17-9-5-2-6-10-17)19(15-7-3-1-4-8-15)16-11-13-18(22)14-12-16/h1-14,22H/b20-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3813 kcal/mol

Physical Properties
Molecular Weight: 306.792 g/mol	logS: -5.87853	SlogP: 5.36489	Reactive groups: 0

Topological Properties
Globularity: 0.153138	Sterimol/B1: 2.44174	Sterimol/B2: 3.40263	Sterimol/B3: 3.64953
Sterimol/B4: 8.49712	Sterimol/L: 14.8928

Surface and Volume Properties
Accessible surface: 530.617	Positive charged surface: 289.577	Negative charged surface: 241.04	Volume: 301.25
Hydrophobic surface: 478.311	Hydrophilic surface: 52.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.