MMsINC Database Search


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MMsINC code: MMs00650618

Type: Neutral
Formula: C₂₂H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)COc1ccccc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C22H18ClNO3/c1-15-5-4-6-18(13-15)24-22(26)19-7-2-3-8-21(19)27-14-20(25)16-9-11-17(23)12-10-16/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.623 kcal/mol

Physical Properties
Molecular Weight: 379.843 g/mol	logS: -6.71271	SlogP: 5.16242	Reactive groups: 0

Topological Properties
Globularity: 0.0169012	Sterimol/B1: 2.376	Sterimol/B2: 3.9739	Sterimol/B3: 4.08086
Sterimol/B4: 8.22629	Sterimol/L: 20.3477

Surface and Volume Properties
Accessible surface: 653.354	Positive charged surface: 331.491	Negative charged surface: 321.862	Volume: 356.125
Hydrophobic surface: 589.587	Hydrophilic surface: 63.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.