MMsINC Database Search


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MMsINC code: MMs01521748

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1ccc(OC)cc1C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C17H15BrO4/c1-3-16(19)11-4-6-12(7-5-11)22-17(20)14-10-13(21-2)8-9-15(14)18/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0819 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -5.15375	SlogP: 4.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0333879	Sterimol/B1: 3.04443	Sterimol/B2: 3.79205	Sterimol/B3: 3.89931
Sterimol/B4: 5.77489	Sterimol/L: 18.3416

Surface and Volume Properties
Accessible surface: 579.885	Positive charged surface: 329.254	Negative charged surface: 250.631	Volume: 300.25
Hydrophobic surface: 500.21	Hydrophilic surface: 79.675

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.