MMsINC Database Search


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MMsINC code: MMs02750046

Type: Neutral
Formula: C₁₈H₁₂BrClN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(Cl)c(NC(=O)c2occc2)cc1

InChI:

InChI=1/C18H12BrClN2O3/c19-12-5-3-11(4-6-12)17(23)21-13-7-8-15(14(20)10-13)22-18(24)16-2-1-9-25-16/h1-10H,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4706 kcal/mol

Physical Properties
Molecular Weight: 419.662 g/mol	logS: -6.90111	SlogP: 5.2001	Reactive groups: 0

Topological Properties
Globularity: 0.0199024	Sterimol/B1: 2.3493	Sterimol/B2: 3.53537	Sterimol/B3: 3.64283
Sterimol/B4: 5.15064	Sterimol/L: 21.3534

Surface and Volume Properties
Accessible surface: 613.493	Positive charged surface: 241.956	Negative charged surface: 371.537	Volume: 329.25
Hydrophobic surface: 530.979	Hydrophilic surface: 82.514

Pharmacophoric Properties
Hydrogen bond donors: 2	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.