MMsINC Database Search


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MMsINC code: MMs01930003

Type: Neutral
Formula: C₁₇H₁₁BrO₅

SMILES:

Brc1ccccc1\C=C\1/Oc2c(ccc(OCC(O)=O)c2)C/1=O

InChI:

InChI=1/C17H11BrO5/c18-13-4-2-1-3-10(13)7-15-17(21)12-6-5-11(8-14(12)23-15)22-9-16(19)20/h1-8H,9H2,(H,19,20)/b15-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4397 kcal/mol

Physical Properties
Molecular Weight: 375.174 g/mol	logS: -5.6851	SlogP: 3.5287	Reactive groups: 1

Topological Properties
Globularity: 0.00507635	Sterimol/B1: 2.19105	Sterimol/B2: 2.46687	Sterimol/B3: 2.89816
Sterimol/B4: 7.50379	Sterimol/L: 17.8942

Surface and Volume Properties
Accessible surface: 562.533	Positive charged surface: 258.618	Negative charged surface: 303.915	Volume: 292.875
Hydrophobic surface: 405.998	Hydrophilic surface: 156.535

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

MMs01930004
IBS-ZINC05206366