MMsINC Database Search


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MMsINC code: MMs02585759

Type: Neutral
Formula: C₁₉H₁₅BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1cc2OC(=O)C=C(c2cc1)CC

InChI:

InChI=1/C19H15BrO4/c1-2-12-9-19(22)24-18-10-15(7-8-16(12)18)23-11-17(21)13-3-5-14(20)6-4-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9082 kcal/mol

Physical Properties
Molecular Weight: 387.229 g/mol	logS: -6.85664	SlogP: 4.4232	Reactive groups: 0

Topological Properties
Globularity: 0.0132595	Sterimol/B1: 2.10586	Sterimol/B2: 2.53768	Sterimol/B3: 3.46864
Sterimol/B4: 7.02719	Sterimol/L: 18.4079

Surface and Volume Properties
Accessible surface: 588.749	Positive charged surface: 275.436	Negative charged surface: 313.314	Volume: 320.25
Hydrophobic surface: 456.532	Hydrophilic surface: 132.217

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.