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MMsINC code: MMs03953830

Type: Neutral
Formula: C₁₆H₁₄BrNO₅

SMILES:

Brc1ccccc1C(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C16H14BrNO5/c1-22-13-7-10(16(20)21)12(8-14(13)23-2)18-15(19)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.134 kcal/mol

Physical Properties
Molecular Weight: 380.194 g/mol	logS: -4.51542	SlogP: 3.4168	Reactive groups: 0

Topological Properties
Globularity: 0.0296243	Sterimol/B1: 3.07403	Sterimol/B2: 3.63085	Sterimol/B3: 5.32286
Sterimol/B4: 6.63238	Sterimol/L: 16.4245

Surface and Volume Properties
Accessible surface: 561.114	Positive charged surface: 343.878	Negative charged surface: 217.236	Volume: 300.875
Hydrophobic surface: 442.609	Hydrophilic surface: 118.505

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03953831
VITASM-ZINC04600601