MMsINC Database Search


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MMsINC code: MMs02557763

Type: Neutral
Formula: C₁₇H₁₁BrClNO₂

SMILES:

Brc1cc(NC(=O)c2ccc(Cl)cc2)c2c(cccc2)c1O

InChI:

InChI=1/C17H11BrClNO2/c18-14-9-15(12-3-1-2-4-13(12)16(14)21)20-17(22)10-5-7-11(19)8-6-10/h1-9,21H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8993 kcal/mol

Physical Properties
Molecular Weight: 376.637 g/mol	logS: -6.69548	SlogP: 5.2136	Reactive groups: 0

Topological Properties
Globularity: 0.0122515	Sterimol/B1: 2.31162	Sterimol/B2: 2.54234	Sterimol/B3: 3.05726
Sterimol/B4: 8.96008	Sterimol/L: 16.0141

Surface and Volume Properties
Accessible surface: 548.165	Positive charged surface: 203.415	Negative charged surface: 333.678	Volume: 295.125
Hydrophobic surface: 480.924	Hydrophilic surface: 67.241

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.