MMsINC Database Search


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MMsINC code: MMs01787816

Type: Neutral
Formula: C₁₉H₁₃BrO₃

SMILES:

Brc1cc2c(OC(=CC2=O)c2oc3c(ccc(c3)C)c2C)cc1

InChI:

InChI=1/C19H13BrO3/c1-10-3-5-13-11(2)19(23-17(13)7-10)18-9-15(21)14-8-12(20)4-6-16(14)22-18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8467 kcal/mol

Physical Properties
Molecular Weight: 369.214 g/mol	logS: -7.87152	SlogP: 5.42834	Reactive groups: 1

Topological Properties
Globularity: 0.00502904	Sterimol/B1: 2.167	Sterimol/B2: 2.51522	Sterimol/B3: 4.13955
Sterimol/B4: 5.39373	Sterimol/L: 18.5465

Surface and Volume Properties
Accessible surface: 561.023	Positive charged surface: 263.522	Negative charged surface: 291.116	Volume: 306.125
Hydrophobic surface: 512.331	Hydrophilic surface: 48.692

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.