MMsINC Database Search


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MMsINC code: MMs00619542

Type: Neutral
Formula: C₁₇H₁₅BrO₃

SMILES:

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

InChI:

InChI=1/C17H15BrO3/c1-2-16(19)12-5-9-15(10-6-12)21-11-17(20)13-3-7-14(18)8-4-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0981 kcal/mol

Physical Properties
Molecular Weight: 347.208 g/mol	logS: -5.13894	SlogP: 4.3035	Reactive groups: 0

Topological Properties
Globularity: 0.00631191	Sterimol/B1: 2.37484	Sterimol/B2: 2.37582	Sterimol/B3: 3.37887
Sterimol/B4: 6.17671	Sterimol/L: 18.665

Surface and Volume Properties
Accessible surface: 570.869	Positive charged surface: 273.574	Negative charged surface: 297.294	Volume: 296.625
Hydrophobic surface: 473.753	Hydrophilic surface: 97.116

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.