MMsINC Database Search


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MMsINC code: MMs02704709

Type: Neutral
Formula: C₁₇H₁₇BrO₃

SMILES:

Brc1cc(ccc1OC)C(=O)COc1c(cccc1C)C

InChI:

InChI=1/C17H17BrO3/c1-11-5-4-6-12(2)17(11)21-10-15(19)13-7-8-16(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)=89.0773 kcal/mol

Physical Properties
Molecular Weight: 349.224 g/mol	logS: -4.99622	SlogP: 4.33624	Reactive groups: 0

Topological Properties
Globularity: 0.0753926	Sterimol/B1: 2.2428	Sterimol/B2: 3.62025	Sterimol/B3: 5.95755
Sterimol/B4: 7.25972	Sterimol/L: 17.1068

Surface and Volume Properties
Accessible surface: 566.32	Positive charged surface: 302.25	Negative charged surface: 264.07	Volume: 302.125
Hydrophobic surface: 526.642	Hydrophilic surface: 39.678

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.