MMsINC Database Search


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MMsINC code: MMs02582869

Type: Neutral
Formula: C₁₉H₁₅BrO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3881 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.19121	SlogP: 5.1545	Reactive groups: 0

Topological Properties
Globularity: 0.065555	Sterimol/B1: 2.28978	Sterimol/B2: 3.26789	Sterimol/B3: 4.16908
Sterimol/B4: 10.7235	Sterimol/L: 16.2572

Surface and Volume Properties
Accessible surface: 599.772	Positive charged surface: 305.384	Negative charged surface: 283.853	Volume: 322.625
Hydrophobic surface: 491.697	Hydrophilic surface: 108.075

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02582870
OTAVA-ZINC04137174