MMsINC Database Search


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MMsINC code: MMs00690839

Type: Neutral
Formula: C₁₄H₉Br₂NO₃

SMILES:

Brc1cc(Br)ccc1OC(=O)NC(=O)c1ccccc1

InChI:

InChI=1/C14H9Br2NO3/c15-10-6-7-12(11(16)8-10)20-14(19)17-13(18)9-4-2-1-3-5-9/h1-8H,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2685 kcal/mol

Physical Properties
Molecular Weight: 399.038 g/mol	logS: -5.90825	SlogP: 4.1404	Reactive groups: 0

Topological Properties
Globularity: 0.0531701	Sterimol/B1: 3.40567	Sterimol/B2: 3.60104	Sterimol/B3: 4.04829
Sterimol/B4: 4.91534	Sterimol/L: 17.7552

Surface and Volume Properties
Accessible surface: 541.799	Positive charged surface: 192.09	Negative charged surface: 349.709	Volume: 281.5
Hydrophobic surface: 464.212	Hydrophilic surface: 77.587

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.