MMsINC Database Search


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MMsINC code: MMs00855798

Type: Neutral
Formula: C₁₈H₁₅BrO₄

SMILES:

Brc1cc2oc(-c3ccccc3)c(c2cc1OC)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5764 kcal/mol

Physical Properties
Molecular Weight: 375.218 g/mol	logS: -7.0751	SlogP: 5.0476	Reactive groups: 0

Topological Properties
Globularity: 0.0449469	Sterimol/B1: 2.11192	Sterimol/B2: 2.47958	Sterimol/B3: 4.67053
Sterimol/B4: 9.69039	Sterimol/L: 15.2005

Surface and Volume Properties
Accessible surface: 581.594	Positive charged surface: 315.399	Negative charged surface: 260.777	Volume: 311.375
Hydrophobic surface: 519.191	Hydrophilic surface: 62.403

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.