MMsINC Database Search


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MMsINC code: MMs00983056

Type: Neutral
Formula: C₂₀H₁₅BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c1c(OC(=O)C=C1CC)cc2C

InChI:

InChI=1/C20H15BrO3/c1-3-12-9-17(22)24-16-8-11(2)18-15(10-23-20(18)19(12)16)13-4-6-14(21)7-5-13/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4165 kcal/mol

Physical Properties
Molecular Weight: 383.241 g/mol	logS: -9.05264	SlogP: 5.88312	Reactive groups: 0

Topological Properties
Globularity: 0.0541568	Sterimol/B1: 2.1267	Sterimol/B2: 2.56818	Sterimol/B3: 4.24942
Sterimol/B4: 7.19696	Sterimol/L: 16.6227

Surface and Volume Properties
Accessible surface: 556.766	Positive charged surface: 259.779	Negative charged surface: 291.897	Volume: 321.5
Hydrophobic surface: 470.621	Hydrophilic surface: 86.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.