MMsINC Database Search


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MMsINC code: MMs01859532

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1ccccc1OC=1C(=O)c2c(OC=1C)cc(OCC)cc2

InChI:

InChI=1/C18H15BrO4/c1-3-21-12-8-9-13-16(10-12)22-11(2)18(17(13)20)23-15-7-5-4-6-14(15)19/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8408 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -6.07467	SlogP: 4.7334	Reactive groups: 1

Topological Properties
Globularity: 0.0653768	Sterimol/B1: 3.35089	Sterimol/B2: 3.43434	Sterimol/B3: 5.15072
Sterimol/B4: 5.2355	Sterimol/L: 17.6326

Surface and Volume Properties
Accessible surface: 580.099	Positive charged surface: 296.476	Negative charged surface: 283.624	Volume: 309.25
Hydrophobic surface: 514.47	Hydrophilic surface: 65.629

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.