MMsINC Database Search


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MMsINC code: MMs02837580

Type: Neutral
Formula: C₁₇H₁₅BrClNO₂

SMILES:

Brc1cc(ccc1OC)\C=C\C(=O)Nc1ccc(Cl)cc1C

InChI:

InChI=1/C17H15BrClNO2/c1-11-9-13(19)5-6-15(11)20-17(21)8-4-12-3-7-16(22-2)14(18)10-12/h3-10H,1-2H3,(H,20,21)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6346 kcal/mol

Physical Properties
Molecular Weight: 380.669 g/mol	logS: -5.89622	SlogP: 5.07142	Reactive groups: 0

Topological Properties
Globularity: 0.00959732	Sterimol/B1: 2.15856	Sterimol/B2: 3.08969	Sterimol/B3: 3.45129
Sterimol/B4: 6.6466	Sterimol/L: 19.8038

Surface and Volume Properties
Accessible surface: 595.665	Positive charged surface: 280.292	Negative charged surface: 315.374	Volume: 314.875
Hydrophobic surface: 556.662	Hydrophilic surface: 39.003

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.