MMsINC Database Search


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MMsINC code: MMs00651383

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

Brc1cc(ccc1)C(Oc1cc2c(oc(C)c2C(=O)C)cc1)=O

InChI:

InChI=1/C18H13BrO4/c1-10(20)17-11(2)22-16-7-6-14(9-15(16)17)23-18(21)12-4-3-5-13(19)8-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6418 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -6.66032	SlogP: 4.92552	Reactive groups: 0

Topological Properties
Globularity: 0.0669761	Sterimol/B1: 3.24789	Sterimol/B2: 4.8816	Sterimol/B3: 5.07694
Sterimol/B4: 5.52349	Sterimol/L: 16.6351

Surface and Volume Properties
Accessible surface: 582.907	Positive charged surface: 259.462	Negative charged surface: 318.758	Volume: 305.5
Hydrophobic surface: 505.425	Hydrophilic surface: 77.482

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.