MMsINC Database Search


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MMsINC code: MMs00724329

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1cc(ccc1OCC(Oc1ccccc1C(=O)C)=O)C

InChI:

InChI=1/C17H15BrO4/c1-11-7-8-16(14(18)9-11)21-10-17(20)22-15-6-4-3-5-13(15)12(2)19/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0178 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -5.45234	SlogP: 3.94452	Reactive groups: 0

Topological Properties
Globularity: 0.054583	Sterimol/B1: 3.32067	Sterimol/B2: 4.96099	Sterimol/B3: 4.96168
Sterimol/B4: 5.67974	Sterimol/L: 17.1482

Surface and Volume Properties
Accessible surface: 582.938	Positive charged surface: 290.694	Negative charged surface: 292.244	Volume: 301.375
Hydrophobic surface: 525.428	Hydrophilic surface: 57.51

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.