MMsINC Database Search


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MMsINC code: MMs02582870

Type: Ionized
Formula: C₁₉H₁₄BrO₄-

SMILES:

Brc1cc2c(cc1)c(COc1ccc(cc1)C(=O)[O-])c(OC)cc2

InChI:

InChI=1/C19H15BrO4/c1-23-18-9-4-13-10-14(20)5-8-16(13)17(18)11-24-15-6-2-12(3-7-15)19(21)22/h2-10H,11H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0334 kcal/mol

Physical Properties
Molecular Weight: 386.221 g/mol	logS: -6.45166	SlogP: 3.8198	Reactive groups: 0

Topological Properties
Globularity: 0.0624642	Sterimol/B1: 2.34814	Sterimol/B2: 3.4257	Sterimol/B3: 3.48306
Sterimol/B4: 11.2253	Sterimol/L: 15.5961

Surface and Volume Properties
Accessible surface: 597.827	Positive charged surface: 280.996	Negative charged surface: 305.197	Volume: 320.75
Hydrophobic surface: 498.699	Hydrophilic surface: 99.128

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02582869
OTAVA-ZINC04137174