MMsINC Database Search


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MMsINC code: MMs02686080

Type: Neutral
Formula: C₁₅H₁₂BrNO₄

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(OCC(O)=O)cc1

InChI:

InChI=1/C15H12BrNO4/c16-11-3-1-2-10(8-11)15(20)17-12-4-6-13(7-5-12)21-9-14(18)19/h1-8H,9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9662 kcal/mol

Physical Properties
Molecular Weight: 350.168 g/mol	logS: -4.49148	SlogP: 3.1648	Reactive groups: 0

Topological Properties
Globularity: 0.0117958	Sterimol/B1: 2.17936	Sterimol/B2: 2.95263	Sterimol/B3: 3.22651
Sterimol/B4: 6.17	Sterimol/L: 18.4859

Surface and Volume Properties
Accessible surface: 547.167	Positive charged surface: 252.11	Negative charged surface: 295.057	Volume: 276.875
Hydrophobic surface: 399.615	Hydrophilic surface: 147.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02686081
PUBCHEM-ZINC00450478