MMsINC Database Search


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MMsINC code: MMs00000685

Type: Neutral
Formula: C₂₀H₁₇ClO

SMILES:

ClC(c1ccc(OCc2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C20H17ClO/c21-20(17-9-5-2-6-10-17)18-11-13-19(14-12-18)22-15-16-7-3-1-4-8-16/h1-14,20H,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8149 kcal/mol

Physical Properties
Molecular Weight: 308.808 g/mol	logS: -5.7099	SlogP: 5.9557	Reactive groups: 0

Topological Properties
Globularity: 0.0662419	Sterimol/B1: 3.02369	Sterimol/B2: 3.82754	Sterimol/B3: 4.54619
Sterimol/B4: 4.82178	Sterimol/L: 17.2812

Surface and Volume Properties
Accessible surface: 575.861	Positive charged surface: 292.149	Negative charged surface: 283.712	Volume: 307.875
Hydrophobic surface: 508.268	Hydrophilic surface: 67.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.