MMsINC Database Search


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MMsINC code: MMs00508718

Type: Neutral
Formula: C₁₉H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C1CC(=CC(=O)C1C(OCC)=O)c1occc1

InChI:

InChI=1/C19H17BrO4/c1-2-23-19(22)18-15(12-5-7-14(20)8-6-12)10-13(11-16(18)21)17-4-3-9-24-17/h3-9,11,15,18H,2,10H2,1H3/t15-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0624 kcal/mol

Physical Properties
Molecular Weight: 389.245 g/mol	logS: -5.27371	SlogP: 4.3614	Reactive groups: 1

Topological Properties
Globularity: 0.0990228	Sterimol/B1: 2.40409	Sterimol/B2: 3.65073	Sterimol/B3: 3.90723
Sterimol/B4: 11.0201	Sterimol/L: 15.5627

Surface and Volume Properties
Accessible surface: 606.101	Positive charged surface: 304.904	Negative charged surface: 301.197	Volume: 327.375
Hydrophobic surface: 522.818	Hydrophilic surface: 83.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.