MMsINC Database Search


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MMsINC code: MMs02191101

Type: Neutral
Formula: C₁₆H₁₃BrO₄

SMILES:

Brc1ccc(OCC(Oc2ccc(cc2)C(=O)C)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7199 kcal/mol

Physical Properties
Molecular Weight: 349.18 g/mol	logS: -4.97842	SlogP: 3.6361	Reactive groups: 0

Topological Properties
Globularity: 0.0344436	Sterimol/B1: 2.34008	Sterimol/B2: 3.56804	Sterimol/B3: 3.63762
Sterimol/B4: 4.14442	Sterimol/L: 19.8418

Surface and Volume Properties
Accessible surface: 564.949	Positive charged surface: 261.064	Negative charged surface: 303.884	Volume: 286.375
Hydrophobic surface: 479.678	Hydrophilic surface: 85.271

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.