MMsINC Database Search


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MMsINC code: MMs01323894

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1ccc(cc1)C(OCC(=O)c1ccccc1OC)=O

InChI:

InChI=1/C16H13BrO4/c1-20-15-5-3-2-4-13(15)14(18)10-21-16(19)11-6-8-12(17)9-7-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8921 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -5.00663	SlogP: 3.4974	Reactive groups: 0

Topological Properties
Globularity: 0.00507924	Sterimol/B1: 2.37361	Sterimol/B2: 2.37746	Sterimol/B3: 2.51834
Sterimol/B4: 7.48236	Sterimol/L: 17.7165

Surface and Volume Properties
Accessible surface: 557.744	Positive charged surface: 283.77	Negative charged surface: 273.973	Volume: 288.375
Hydrophobic surface: 486.437	Hydrophilic surface: 71.307

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.