MMsINC Database Search


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MMsINC code: MMs01580210

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)C(OC(=O)c1ncccc1)C

InChI:

InChI=1/C15H12BrNO3/c1-10(14(18)11-5-7-12(16)8-6-11)20-15(19)13-4-2-3-9-17-13/h2-10H,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1626 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.17824	SlogP: 3.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0548396	Sterimol/B1: 2.28314	Sterimol/B2: 2.55913	Sterimol/B3: 5.06962
Sterimol/B4: 5.30047	Sterimol/L: 17.6983

Surface and Volume Properties
Accessible surface: 537.925	Positive charged surface: 249.498	Negative charged surface: 288.427	Volume: 271.5
Hydrophobic surface: 430.904	Hydrophilic surface: 107.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.