MMsINC Database Search


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MMsINC code: MMs00723862

Type: Neutral
Formula: C₁₅H₁₃BrO₂

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H13BrO2/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9406 kcal/mol

Physical Properties
Molecular Weight: 305.171 g/mol	logS: -4.60582	SlogP: 4.4971	Reactive groups: 0

Topological Properties
Globularity: 0.0550746	Sterimol/B1: 2.24157	Sterimol/B2: 3.61784	Sterimol/B3: 3.61878
Sterimol/B4: 5.10067	Sterimol/L: 17.673

Surface and Volume Properties
Accessible surface: 512.006	Positive charged surface: 230.995	Negative charged surface: 281.012	Volume: 260
Hydrophobic surface: 461.61	Hydrophilic surface: 50.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.