MMsINC Database Search


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MMsINC code: MMs00728361

Type: Neutral
Formula: C₂₀H₁₄BrNO₃

SMILES:

Brc1ccc(cc1)C(Oc1ccc(cc1)C(=O)Nc1ccccc1)=O

InChI:

InChI=1/C20H14BrNO3/c21-16-10-6-15(7-11-16)20(24)25-18-12-8-14(9-13-18)19(23)22-17-4-2-1-3-5-17/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.765 kcal/mol

Physical Properties
Molecular Weight: 396.24 g/mol	logS: -6.55932	SlogP: 4.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0221425	Sterimol/B1: 2.90598	Sterimol/B2: 3.54461	Sterimol/B3: 3.58752
Sterimol/B4: 3.9013	Sterimol/L: 22.008

Surface and Volume Properties
Accessible surface: 625.696	Positive charged surface: 280.393	Negative charged surface: 345.303	Volume: 331.875
Hydrophobic surface: 557.251	Hydrophilic surface: 68.445

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.