MMsINC Database Search


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MMsINC code: MMs00672809

Type: Neutral
Formula: C₂₁H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1ccc2c(OC(=O)C3=C2CCC3)c1C

InChI:

InChI=1/C21H17BrO4/c1-12-19(25-11-18(23)13-5-7-14(22)8-6-13)10-9-16-15-3-2-4-17(15)21(24)26-20(12)16/h5-10H,2-4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.456 kcal/mol

Physical Properties
Molecular Weight: 413.267 g/mol	logS: -6.93202	SlogP: 4.87572	Reactive groups: 0

Topological Properties
Globularity: 0.00908349	Sterimol/B1: 2.01531	Sterimol/B2: 2.62678	Sterimol/B3: 2.8586
Sterimol/B4: 7.72144	Sterimol/L: 19.4693

Surface and Volume Properties
Accessible surface: 628.452	Positive charged surface: 328.783	Negative charged surface: 299.67	Volume: 347.75
Hydrophobic surface: 534.96	Hydrophilic surface: 93.492

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.