MMsINC Database Search


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MMsINC code: MMs01854719

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1c2c(OC(=O)C=C2CC)cc(c1)C

InChI:

InChI=1/C20H17BrO4/c1-3-13-10-19(23)25-18-9-12(2)8-17(20(13)18)24-11-16(22)14-4-6-15(21)7-5-14/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.286 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -7.33056	SlogP: 4.73162	Reactive groups: 0

Topological Properties
Globularity: 0.0239643	Sterimol/B1: 2.02349	Sterimol/B2: 2.16376	Sterimol/B3: 3.51393
Sterimol/B4: 8.95199	Sterimol/L: 18.2361

Surface and Volume Properties
Accessible surface: 597.495	Positive charged surface: 290.984	Negative charged surface: 306.51	Volume: 337
Hydrophobic surface: 491.518	Hydrophilic surface: 105.977

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.