MMsINC Database Search


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MMsINC code: MMs02786186

Type: Neutral
Formula: C₁₈H₁₉BrO₄

SMILES:

Brc1cc(OC)c(OC)cc1CC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H19BrO4/c1-4-23-14-7-5-12(6-8-14)16(20)9-13-10-17(21-2)18(22-3)11-15(13)19/h5-8,10-11H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5167 kcal/mol

Physical Properties
Molecular Weight: 379.25 g/mol	logS: -5.0879	SlogP: 4.29037	Reactive groups: 0

Topological Properties
Globularity: 0.0450006	Sterimol/B1: 2.92142	Sterimol/B2: 4.41184	Sterimol/B3: 5.1236
Sterimol/B4: 5.45246	Sterimol/L: 19.1843

Surface and Volume Properties
Accessible surface: 613.516	Positive charged surface: 394.506	Negative charged surface: 219.01	Volume: 325.125
Hydrophobic surface: 543.12	Hydrophilic surface: 70.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.