MMsINC Database Search


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MMsINC code: MMs01376259

Type: Neutral
Formula: C₂₁H₁₅Cl₂NO₃

SMILES:

Clc1cc(ccc1Cl)C(Oc1ccccc1C(=O)NCc1ccccc1)=O

InChI:

InChI=1/C21H15Cl2NO3/c22-17-11-10-15(12-18(17)23)21(26)27-19-9-5-4-8-16(19)20(25)24-13-14-6-2-1-3-7-14/h1-12H,13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1898 kcal/mol

Physical Properties
Molecular Weight: 400.261 g/mol	logS: -6.88155	SlogP: 5.409	Reactive groups: 0

Topological Properties
Globularity: 0.0885261	Sterimol/B1: 3.64024	Sterimol/B2: 4.63108	Sterimol/B3: 5.06682
Sterimol/B4: 8.47692	Sterimol/L: 17.5038

Surface and Volume Properties
Accessible surface: 656.786	Positive charged surface: 297.176	Negative charged surface: 359.61	Volume: 354
Hydrophobic surface: 601.132	Hydrophilic surface: 55.654

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.