MMsINC Database Search


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MMsINC code: MMs02704705

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(ccc1OC)C(=O)COc1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.277 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -5.30967	SlogP: 4.33624	Reactive groups: 0

Topological Properties
Globularity: 0.00806332	Sterimol/B1: 2.38039	Sterimol/B2: 2.51256	Sterimol/B3: 3.55971
Sterimol/B4: 5.83512	Sterimol/L: 18.2432

Surface and Volume Properties
Accessible surface: 567.43	Positive charged surface: 308.533	Negative charged surface: 258.897	Volume: 301.125
Hydrophobic surface: 527.872	Hydrophilic surface: 39.558

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.