MMsINC Database Search


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MMsINC code: MMs00670707

Type: Neutral
Formula: C₂₂H₂₀ClNO₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)NC(C)c2ccccc2)cc1

InChI:

InChI=1/C22H20ClNO2/c1-16(18-5-3-2-4-6-18)24-22(25)19-9-7-17(8-10-19)15-26-21-13-11-20(23)12-14-21/h2-14,16H,15H2,1H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.641 kcal/mol

Physical Properties
Molecular Weight: 365.86 g/mol	logS: -6.17869	SlogP: 5.7719	Reactive groups: 0

Topological Properties
Globularity: 0.0457671	Sterimol/B1: 2.35471	Sterimol/B2: 2.9289	Sterimol/B3: 4.77513
Sterimol/B4: 6.56172	Sterimol/L: 21.5493

Surface and Volume Properties
Accessible surface: 666.84	Positive charged surface: 331.033	Negative charged surface: 335.806	Volume: 355.75
Hydrophobic surface: 602.338	Hydrophilic surface: 64.502

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