MMsINC Database Search


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MMsINC code: MMs00693344

Type: Neutral
Formula: C₁₇H₁₅BrO₄

SMILES:

Brc1ccc(cc1)C(OCC(=O)c1ccc(OCC)cc1)=O

InChI:

InChI=1/C17H15BrO4/c1-2-21-15-9-5-12(6-10-15)16(19)11-22-17(20)13-3-7-14(18)8-4-13/h3-10H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7727 kcal/mol

Physical Properties
Molecular Weight: 363.207 g/mol	logS: -5.33384	SlogP: 3.8875	Reactive groups: 0

Topological Properties
Globularity: 0.00497305	Sterimol/B1: 2.37454	Sterimol/B2: 2.37803	Sterimol/B3: 3.30352
Sterimol/B4: 5.23354	Sterimol/L: 20.9341

Surface and Volume Properties
Accessible surface: 597.994	Positive charged surface: 299.8	Negative charged surface: 298.193	Volume: 304.125
Hydrophobic surface: 492.375	Hydrophilic surface: 105.619

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.