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MMsINC code: MMs03070736

Type: Neutral
Formula: C₁₈H₁₅BrClNO₃

SMILES:

Brc1cc2c([nH]c(-c3cc(Cl)ccc3OCC)c2CC(O)=O)cc1

InChI:

InChI=1/C18H15BrClNO3/c1-2-24-16-6-4-11(20)8-14(16)18-13(9-17(22)23)12-7-10(19)3-5-15(12)21-18/h3-8,21H,2,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9325 kcal/mol

Physical Properties
Molecular Weight: 408.679 g/mol	logS: -6.3031	SlogP: 5.27657	Reactive groups: 0

Topological Properties
Globularity: 0.303468	Sterimol/B1: 2.21816	Sterimol/B2: 3.83538	Sterimol/B3: 6.52789
Sterimol/B4: 10.0752	Sterimol/L: 14.7114

Surface and Volume Properties
Accessible surface: 597.707	Positive charged surface: 276.061	Negative charged surface: 318.188	Volume: 327.625
Hydrophobic surface: 466.633	Hydrophilic surface: 131.074

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070737
PUBCHEM-ZINC03755178