MMsINC Database Search


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MMsINC code: MMs02122924

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(cc1C(O)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3887 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.88858	SlogP: 3.70802	Reactive groups: 0

Topological Properties
Globularity: 0.0200193	Sterimol/B1: 2.54181	Sterimol/B2: 3.18698	Sterimol/B3: 3.26358
Sterimol/B4: 6.30058	Sterimol/L: 15.2036

Surface and Volume Properties
Accessible surface: 512.591	Positive charged surface: 239.898	Negative charged surface: 272.693	Volume: 268.625
Hydrophobic surface: 399.319	Hydrophilic surface: 113.272

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02122925
KEYORGANICS-ZINC04105132