MMsINC Database Search


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MMsINC code: MMs00550688

Type: Neutral
Formula: C₂₁H₁₈ClNO₂

SMILES:

Clc1cc(ccc1)COc1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H18ClNO2/c22-19-10-4-8-17(12-19)15-25-20-11-5-9-18(13-20)21(24)23-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0918 kcal/mol

Physical Properties
Molecular Weight: 351.833 g/mol	logS: -5.85148	SlogP: 5.3818	Reactive groups: 0

Topological Properties
Globularity: 0.0444706	Sterimol/B1: 3.78683	Sterimol/B2: 4.17489	Sterimol/B3: 4.53449
Sterimol/B4: 4.55185	Sterimol/L: 20.583

Surface and Volume Properties
Accessible surface: 643.908	Positive charged surface: 324	Negative charged surface: 319.908	Volume: 338.25
Hydrophobic surface: 588.005	Hydrophilic surface: 55.903

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.