MMsINC Database Search


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MMsINC code: MMs00277423

Type: Neutral
Formula: C₁₉H₁₃BrO₂

SMILES:

Brc1ccc(cc1)C(Oc1ccc(cc1)-c1ccccc1)=O

InChI:

InChI=1/C19H13BrO2/c20-17-10-6-16(7-11-17)19(21)22-18-12-8-15(9-13-18)14-4-2-1-3-5-14/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0974 kcal/mol

Physical Properties
Molecular Weight: 353.215 g/mol	logS: -7.01571	SlogP: 5.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0317031	Sterimol/B1: 3.24733	Sterimol/B2: 3.42948	Sterimol/B3: 3.49621
Sterimol/B4: 4.23163	Sterimol/L: 19.8989

Surface and Volume Properties
Accessible surface: 567.666	Positive charged surface: 233.068	Negative charged surface: 324.599	Volume: 304.625
Hydrophobic surface: 537.862	Hydrophilic surface: 29.804

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.