MMsINC Database Search


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MMsINC code: MMs00636580

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1cc(ccc1)COc1cc2c(oc(C)c2C(OC)=O)cc1

InChI:

InChI=1/C18H15BrO4/c1-11-17(18(20)21-2)15-9-14(6-7-16(15)23-11)22-10-12-4-3-5-13(19)8-12/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0201 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -6.434	SlogP: 5.13572	Reactive groups: 0

Topological Properties
Globularity: 0.0514406	Sterimol/B1: 3.74084	Sterimol/B2: 4.06716	Sterimol/B3: 4.7698
Sterimol/B4: 6.70564	Sterimol/L: 16.3659

Surface and Volume Properties
Accessible surface: 615.875	Positive charged surface: 312.968	Negative charged surface: 297.371	Volume: 312.375
Hydrophobic surface: 559.313	Hydrophilic surface: 56.562

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.