MMsINC Database Search


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MMsINC code: MMs00124804

Type: Neutral
Formula: C₁₄H₁₃BrO₅

SMILES:

Brc1cc2oc(C)c(c2cc1OC(=O)C)C(OCC)=O

InChI:

InChI=1/C14H13BrO5/c1-4-18-14(17)13-7(2)19-11-6-10(15)12(5-9(11)13)20-8(3)16/h5-6H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6354 kcal/mol

Physical Properties
Molecular Weight: 341.157 g/mol	logS: -5.29645	SlogP: 3.60572	Reactive groups: 0

Topological Properties
Globularity: 0.052674	Sterimol/B1: 2.28231	Sterimol/B2: 2.33742	Sterimol/B3: 4.48024
Sterimol/B4: 8.25165	Sterimol/L: 13.4381

Surface and Volume Properties
Accessible surface: 541.55	Positive charged surface: 272.331	Negative charged surface: 264.028	Volume: 271.5
Hydrophobic surface: 437.054	Hydrophilic surface: 104.496

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.