MMsINC Database Search


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MMsINC code: MMs01319953

Type: Neutral
Formula: C₁₄H₁₁BrO₅

SMILES:

Brc1oc(cc1)C(OCc1ccc(cc1)C(OC)=O)=O

InChI:

InChI=1/C14H11BrO5/c1-18-13(16)10-4-2-9(3-5-10)8-19-14(17)11-6-7-12(15)20-11/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9027 kcal/mol

Physical Properties
Molecular Weight: 339.141 g/mol	logS: -5.06946	SlogP: 3.4521	Reactive groups: 0

Topological Properties
Globularity: 0.055273	Sterimol/B1: 3.22713	Sterimol/B2: 4.2269	Sterimol/B3: 4.92807
Sterimol/B4: 5.14342	Sterimol/L: 17.1984

Surface and Volume Properties
Accessible surface: 557.677	Positive charged surface: 280.871	Negative charged surface: 276.805	Volume: 268.125
Hydrophobic surface: 457.348	Hydrophilic surface: 100.329

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.