MMsINC Database Search


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MMsINC code: MMs00870611

Type: Neutral
Formula: C₁₉H₁₃BrO₃

SMILES:

Brc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C=C(c1c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4858 kcal/mol

Physical Properties
Molecular Weight: 369.214 g/mol	logS: -8.22397	SlogP: 5.49302	Reactive groups: 0

Topological Properties
Globularity: 0.0419781	Sterimol/B1: 2.36291	Sterimol/B2: 2.75049	Sterimol/B3: 3.36532
Sterimol/B4: 8.5176	Sterimol/L: 16.3813

Surface and Volume Properties
Accessible surface: 555.903	Positive charged surface: 248.872	Negative charged surface: 302.036	Volume: 307.25
Hydrophobic surface: 488.99	Hydrophilic surface: 66.913

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.