MMsINC Database Search


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MMsINC code: MMs01349827

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1cc(OCCOC(=O)c2oc3c(cccc3)c2C)ccc1

InChI:

InChI=1/C18H15BrO4/c1-12-15-7-2-3-8-16(15)23-17(12)18(20)22-10-9-21-14-6-4-5-13(19)11-14/h2-8,11H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2172 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -6.46044	SlogP: 4.73952	Reactive groups: 0

Topological Properties
Globularity: 0.0402845	Sterimol/B1: 2.18073	Sterimol/B2: 3.1391	Sterimol/B3: 4.96373
Sterimol/B4: 7.68811	Sterimol/L: 17.9131

Surface and Volume Properties
Accessible surface: 608.886	Positive charged surface: 315.272	Negative charged surface: 287.687	Volume: 315
Hydrophobic surface: 560.109	Hydrophilic surface: 48.777

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.