MMsINC Database Search


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MMsINC code: MMs00748167

Type: Neutral
Formula: C₂₀H₁₉BrO₃

SMILES:

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

InChI:

InChI=1/C20H19BrO3/c1-2-3-4-15-11-20(22)24-19-12-17(9-10-18(15)19)23-13-14-5-7-16(21)8-6-14/h5-12H,2-4,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3411 kcal/mol

Physical Properties
Molecular Weight: 387.273 g/mol	logS: -7.55573	SlogP: 5.7871	Reactive groups: 0

Topological Properties
Globularity: 0.0478438	Sterimol/B1: 2.25847	Sterimol/B2: 2.94847	Sterimol/B3: 4.23094
Sterimol/B4: 9.11344	Sterimol/L: 19.0111

Surface and Volume Properties
Accessible surface: 629.108	Positive charged surface: 325.534	Negative charged surface: 303.574	Volume: 337
Hydrophobic surface: 531.267	Hydrophilic surface: 97.841

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.