MMsINC Database Search


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MMsINC code: MMs00624659

Type: Neutral
Formula: C₁₇H₁₃BrO₃

SMILES:

Brc1ccc(cc1)C=1C(=O)c2c(OC=1C)cc(OC)cc2

InChI:

InChI=1/C17H13BrO3/c1-10-16(11-3-5-12(18)6-4-11)17(19)14-8-7-13(20-2)9-15(14)21-10/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7486 kcal/mol

Physical Properties
Molecular Weight: 345.192 g/mol	logS: -5.70621	SlogP: 4.464	Reactive groups: 1

Topological Properties
Globularity: 0.0421149	Sterimol/B1: 2.26256	Sterimol/B2: 2.77239	Sterimol/B3: 3.79579
Sterimol/B4: 6.4007	Sterimol/L: 17.9639

Surface and Volume Properties
Accessible surface: 533.274	Positive charged surface: 272.5	Negative charged surface: 260.775	Volume: 285.875
Hydrophobic surface: 491.726	Hydrophilic surface: 41.548

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.