MMsINC Database Search


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MMsINC code: MMs01482513

Type: Neutral
Formula: C₁₈H₁₃BrO₄

SMILES:

Brc1ccccc1C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C18H13BrO4/c1-11-6-7-13-12(9-17(20)23-16(13)8-11)10-22-18(21)14-4-2-3-5-15(14)19/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7776 kcal/mol

Physical Properties
Molecular Weight: 373.202 g/mol	logS: -6.52097	SlogP: 3.91692	Reactive groups: 0

Topological Properties
Globularity: 0.00460191	Sterimol/B1: 2.37624	Sterimol/B2: 2.512	Sterimol/B3: 4.8037
Sterimol/B4: 6.29184	Sterimol/L: 17.525

Surface and Volume Properties
Accessible surface: 562.08	Positive charged surface: 259.705	Negative charged surface: 302.375	Volume: 302.125
Hydrophobic surface: 469.411	Hydrophilic surface: 92.669

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.