MMsINC Database Search


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MMsINC code: MMs02219705

Type: Neutral
Formula: C₁₅H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C15H13BrO3/c1-18-12-7-8-13(14(9-12)19-2)15(17)10-3-5-11(16)6-4-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7589 kcal/mol

Physical Properties
Molecular Weight: 321.17 g/mol	logS: -4.64884	SlogP: 3.6973	Reactive groups: 0

Topological Properties
Globularity: 0.13573	Sterimol/B1: 2.86724	Sterimol/B2: 3.82107	Sterimol/B3: 5.06978
Sterimol/B4: 6.53471	Sterimol/L: 15.4442

Surface and Volume Properties
Accessible surface: 508.875	Positive charged surface: 286.87	Negative charged surface: 222.005	Volume: 265.625
Hydrophobic surface: 461.327	Hydrophilic surface: 47.548

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