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MMsINC code: MMs02601710

Type: Neutral
Formula: C₂₀H₁₁BrO₄

SMILES:

Brc1cc2c(OC(=CC2=O)c2c3c(ccc2)cccc3C(O)=O)cc1

InChI:

InChI=1/C20H11BrO4/c21-12-7-8-17-15(9-12)16(22)10-18(25-17)13-5-1-3-11-4-2-6-14(19(11)13)20(23)24/h1-10H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.655 kcal/mol

Physical Properties
Molecular Weight: 395.208 g/mol	logS: -7.48616	SlogP: 4.9167	Reactive groups: 1

Topological Properties
Globularity: 0.0861462	Sterimol/B1: 2.41368	Sterimol/B2: 2.74081	Sterimol/B3: 4.6383
Sterimol/B4: 7.12031	Sterimol/L: 15.8827

Surface and Volume Properties
Accessible surface: 539.236	Positive charged surface: 224.481	Negative charged surface: 303.103	Volume: 313
Hydrophobic surface: 454.652	Hydrophilic surface: 84.584

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02601711
OTAVA-ZINC05554068