MMsINC Database Search


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MMsINC code: MMs01503046

Type: Neutral
Formula: C₁₇H₁₃BrO₄

SMILES:

Brc1ccc(OC(=O)Cc2c3c(oc2)cc(OC)cc3)cc1

InChI:

InChI=1/C17H13BrO4/c1-20-14-6-7-15-11(10-21-16(15)9-14)8-17(19)22-13-4-2-12(18)3-5-13/h2-7,9-10H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4346 kcal/mol

Physical Properties
Molecular Weight: 361.191 g/mol	logS: -6.14651	SlogP: 4.35197	Reactive groups: 0

Topological Properties
Globularity: 0.0745734	Sterimol/B1: 2.57603	Sterimol/B2: 3.60976	Sterimol/B3: 3.99135
Sterimol/B4: 7.66731	Sterimol/L: 16.6661

Surface and Volume Properties
Accessible surface: 573.9	Positive charged surface: 296.518	Negative charged surface: 273.546	Volume: 294.375
Hydrophobic surface: 523.939	Hydrophilic surface: 49.961

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.