MMsINC Database Search


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MMsINC code: MMs02091826

Type: Neutral
Formula: C₁₈H₁₇BrO₄

SMILES:

Brc1cc(ccc1)\C=C\C(=O)c1c(OC)cc(OC)cc1OC

InChI:

InChI=1/C18H17BrO4/c1-21-14-10-16(22-2)18(17(11-14)23-3)15(20)8-7-12-5-4-6-13(19)9-12/h4-11H,1-3H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.041 kcal/mol

Physical Properties
Molecular Weight: 377.234 g/mol	logS: -5.20504	SlogP: 4.371	Reactive groups: 1

Topological Properties
Globularity: 0.107196	Sterimol/B1: 4.49301	Sterimol/B2: 4.78455	Sterimol/B3: 5.42282
Sterimol/B4: 7.33432	Sterimol/L: 16.6115

Surface and Volume Properties
Accessible surface: 615.827	Positive charged surface: 373.812	Negative charged surface: 242.015	Volume: 323.5
Hydrophobic surface: 567.573	Hydrophilic surface: 48.254

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.