MMsINC Database Search


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MMsINC code: MMs00745116

Type: Neutral
Formula: C₁₈H₁₉BrO₅

SMILES:

Brc1ccc(OCCOCCOc2ccc(cc2OC)C=O)cc1

InChI:

InChI=1/C18H19BrO5/c1-21-18-12-14(13-20)2-7-17(18)24-11-9-22-8-10-23-16-5-3-15(19)4-6-16/h2-7,12-13H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.65 kcal/mol

Physical Properties
Molecular Weight: 395.249 g/mol	logS: -4.5695	SlogP: 3.7446	Reactive groups: 1

Topological Properties
Globularity: 0.133901	Sterimol/B1: 2.40554	Sterimol/B2: 3.54233	Sterimol/B3: 6.91947
Sterimol/B4: 7.26197	Sterimol/L: 18.3962

Surface and Volume Properties
Accessible surface: 663.746	Positive charged surface: 419.751	Negative charged surface: 243.994	Volume: 338.625
Hydrophobic surface: 580.661	Hydrophilic surface: 83.085

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.