MMsINC Database Search


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MMsINC code: MMs00540347

Type: Neutral
Formula: C₂₀H₂₂Cl₃NO

SMILES:

ClC(Cl)(Cl)Cc1c2c(n(Cc3ccccc3)c1C)CC(CC2=O)(C)C

InChI:

InChI=1/C20H22Cl3NO/c1-13-15(9-20(21,22)23)18-16(10-19(2,3)11-17(18)25)24(13)12-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4783 kcal/mol

Physical Properties
Molecular Weight: 398.761 g/mol	logS: -6.00202	SlogP: 6.59886	Reactive groups: 0

Topological Properties
Globularity: 0.177683	Sterimol/B1: 3.40937	Sterimol/B2: 3.41984	Sterimol/B3: 3.93978
Sterimol/B4: 9.24044	Sterimol/L: 13.2491

Surface and Volume Properties
Accessible surface: 577.837	Positive charged surface: 280.349	Negative charged surface: 297.488	Volume: 362.875
Hydrophobic surface: 366.768	Hydrophilic surface: 211.069

Pharmacophoric Properties
Hydrogen bond donors: 0	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.