MMsINC Database Search


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MMsINC code: MMs00591009

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1cc(C(OC)=O)c(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C15H12BrNO3/c1-20-15(19)12-9-11(16)7-8-13(12)17-14(18)10-5-3-2-4-6-10/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5947 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.82699	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.0341168	Sterimol/B1: 2.04141	Sterimol/B2: 2.37603	Sterimol/B3: 3.1233
Sterimol/B4: 8.97887	Sterimol/L: 15.1592

Surface and Volume Properties
Accessible surface: 522.604	Positive charged surface: 272.197	Negative charged surface: 250.407	Volume: 269.875
Hydrophobic surface: 463.642	Hydrophilic surface: 58.962

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.