MMsINC Database Search


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MMsINC code: MMs00834560

Type: Neutral
Formula: C₁₄H₁₁BrO₄

SMILES:

Brc1ccccc1OCC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C14H11BrO4/c15-11-3-1-2-4-14(11)19-8-13(18)10-6-5-9(16)7-12(10)17/h1-7,16-17H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3995 kcal/mol

Physical Properties
Molecular Weight: 323.142 g/mol	logS: -3.901	SlogP: 3.122	Reactive groups: 0

Topological Properties
Globularity: 0.0066865	Sterimol/B1: 2.33411	Sterimol/B2: 2.42463	Sterimol/B3: 2.56107
Sterimol/B4: 6.81175	Sterimol/L: 15.3412

Surface and Volume Properties
Accessible surface: 502.435	Positive charged surface: 244.617	Negative charged surface: 257.817	Volume: 254.375
Hydrophobic surface: 376.729	Hydrophilic surface: 125.706

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.