MMsINC Database Search


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MMsINC code: MMs01525691

Type: Neutral
Formula: C₁₄H₁₁BrO₃

SMILES:

Brc1ccc(cc1)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C14H11BrO3/c15-12-6-4-10(5-7-12)9-18-14(17)11-2-1-3-13(16)8-11/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8872 kcal/mol

Physical Properties
Molecular Weight: 307.143 g/mol	logS: -4.26295	SlogP: 3.7781	Reactive groups: 0

Topological Properties
Globularity: 0.0651295	Sterimol/B1: 2.55949	Sterimol/B2: 3.58789	Sterimol/B3: 3.70825
Sterimol/B4: 5.99012	Sterimol/L: 16.3548

Surface and Volume Properties
Accessible surface: 507.241	Positive charged surface: 234.98	Negative charged surface: 272.261	Volume: 247.875
Hydrophobic surface: 413.748	Hydrophilic surface: 93.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.