MMsINC Database Search


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MMsINC code: MMs01362547

Type: Neutral
Formula: C₁₇H₁₇BrO₄

SMILES:

Brc1cc(OCCOc2ccc(cc2OCC)C=O)ccc1

InChI:

InChI=1/C17H17BrO4/c1-2-20-17-10-13(12-19)6-7-16(17)22-9-8-21-15-5-3-4-14(18)11-15/h3-7,10-12H,2,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8734 kcal/mol

Physical Properties
Molecular Weight: 365.223 g/mol	logS: -4.75407	SlogP: 4.1181	Reactive groups: 1

Topological Properties
Globularity: 0.0552702	Sterimol/B1: 2.31167	Sterimol/B2: 3.85048	Sterimol/B3: 4.32874
Sterimol/B4: 8.69082	Sterimol/L: 17.0461

Surface and Volume Properties
Accessible surface: 611.025	Positive charged surface: 347.278	Negative charged surface: 263.747	Volume: 311.5
Hydrophobic surface: 511.421	Hydrophilic surface: 99.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.