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MMsINC code: MMs00867173

Type: Neutral
Formula: C₁₄H₁₁BrO₅

SMILES:

Brc1oc(cc1)C(Oc1ccc(cc1)C(OCC)=O)=O

InChI:

InChI=1/C14H11BrO5/c1-2-18-13(16)9-3-5-10(6-4-9)19-14(17)11-7-8-12(15)20-11/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7294 kcal/mol

Physical Properties
Molecular Weight: 339.141 g/mol	logS: -5.3611	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.0308461	Sterimol/B1: 2.56628	Sterimol/B2: 3.20814	Sterimol/B3: 4.34742
Sterimol/B4: 5.08638	Sterimol/L: 18.8457

Surface and Volume Properties
Accessible surface: 551.006	Positive charged surface: 264.415	Negative charged surface: 286.591	Volume: 267
Hydrophobic surface: 441.417	Hydrophilic surface: 109.589

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.