MMsINC Database Search


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MMsINC code: MMs00550602

Type: Neutral
Formula: C₁₇H₁₅BrClNO₄

SMILES:

Brc1cc(ccc1OC)C(=O)NC(CC(O)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H15BrClNO4/c1-24-15-7-4-11(8-13(15)18)17(23)20-14(9-16(21)22)10-2-5-12(19)6-3-10/h2-8,14H,9H2,1H3,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9494 kcal/mol

Physical Properties
Molecular Weight: 412.667 g/mol	logS: -5.05173	SlogP: 4.1524	Reactive groups: 0

Topological Properties
Globularity: 0.108365	Sterimol/B1: 3.65385	Sterimol/B2: 5.13008	Sterimol/B3: 5.82552
Sterimol/B4: 7.23919	Sterimol/L: 15.5543

Surface and Volume Properties
Accessible surface: 613.453	Positive charged surface: 289.316	Negative charged surface: 324.137	Volume: 328.75
Hydrophobic surface: 492.284	Hydrophilic surface: 121.169

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

MMs00550603
CHEMBLOCK-ZINC04407911