MMsINC Database Search


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MMsINC code: MMs00792523

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(C)c(OCC(Oc2cccc(C)c2C)=O)cc1

InChI:

InChI=1/C17H17BrO3/c1-11-5-4-6-16(13(11)3)21-17(19)10-20-15-8-7-14(18)9-12(15)2/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2432 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -5.46101	SlogP: 4.35876	Reactive groups: 0

Topological Properties
Globularity: 0.0959758	Sterimol/B1: 2.93744	Sterimol/B2: 3.0716	Sterimol/B3: 5.0027
Sterimol/B4: 5.19149	Sterimol/L: 17.7835

Surface and Volume Properties
Accessible surface: 572.867	Positive charged surface: 290.192	Negative charged surface: 282.675	Volume: 304
Hydrophobic surface: 540.218	Hydrophilic surface: 32.649

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.