MMsINC Database Search


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MMsINC code: MMs00208756

Type: Neutral
Formula: C₂₀H₁₃BrClNO₃

SMILES:

Brc1ccc(cc1)C(Oc1cc(NC(=O)c2ccccc2Cl)ccc1)=O

InChI:

InChI=1/C20H13BrClNO3/c21-14-10-8-13(9-11-14)20(25)26-16-5-3-4-15(12-16)23-19(24)17-6-1-2-7-18(17)22/h1-12H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.402 kcal/mol

Physical Properties
Molecular Weight: 430.685 g/mol	logS: -7.29361	SlogP: 5.574	Reactive groups: 0

Topological Properties
Globularity: 0.0474382	Sterimol/B1: 2.73316	Sterimol/B2: 4.53962	Sterimol/B3: 4.67412
Sterimol/B4: 6.9277	Sterimol/L: 18.8771

Surface and Volume Properties
Accessible surface: 647.655	Positive charged surface: 269.046	Negative charged surface: 378.609	Volume: 347.75
Hydrophobic surface: 590.023	Hydrophilic surface: 57.632

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.