MMsINC Database Search


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MMsINC code: MMs01877286

Type: Neutral
Formula: C₂₀H₁₇BrO₄

SMILES:

Brc1ccc(cc1)C(=O)COc1c2c(OC(=O)C(C)=C2C)cc(c1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.949 kcal/mol

Physical Properties
Molecular Weight: 401.256 g/mol	logS: -6.83229	SlogP: 4.73162	Reactive groups: 0

Topological Properties
Globularity: 0.0103389	Sterimol/B1: 2.04465	Sterimol/B2: 2.41843	Sterimol/B3: 2.51328
Sterimol/B4: 9.43884	Sterimol/L: 18.4314

Surface and Volume Properties
Accessible surface: 605.19	Positive charged surface: 298.889	Negative charged surface: 306.301	Volume: 339
Hydrophobic surface: 518.209	Hydrophilic surface: 86.981

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.