MMsINC Database Search


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MMsINC code: MMs02671832

Type: Neutral
Formula: C₁₄H₁₀BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)NC(=O)c1ccccc1O

InChI:

InChI=1/C14H10BrNO3/c15-10-7-5-9(6-8-10)13(18)16-14(19)11-3-1-2-4-12(11)17/h1-8,17H,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8761 kcal/mol

Physical Properties
Molecular Weight: 320.142 g/mol	logS: -4.41466	SlogP: 2.7249	Reactive groups: 0

Topological Properties
Globularity: 0.00166517	Sterimol/B1: 2.18652	Sterimol/B2: 2.24305	Sterimol/B3: 2.56337
Sterimol/B4: 6.00183	Sterimol/L: 16.0502

Surface and Volume Properties
Accessible surface: 492.351	Positive charged surface: 207.001	Negative charged surface: 285.351	Volume: 251.25
Hydrophobic surface: 385.31	Hydrophilic surface: 107.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.