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MMsINC code: MMs01934110

Type: Ionized
Formula: C₁₇H₁₀BrO₅-

SMILES:

Brc1cc(ccc1)\C=C\1/Oc2c(ccc(OCC(=O)[O-])c2)C/1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8382 kcal/mol

Physical Properties
Molecular Weight: 374.166 g/mol	logS: -5.94555	SlogP: 2.194	Reactive groups: 1

Topological Properties
Globularity: 0.0277391	Sterimol/B1: 2.22861	Sterimol/B2: 2.45662	Sterimol/B3: 4.71759
Sterimol/B4: 7.12527	Sterimol/L: 17.9147

Surface and Volume Properties
Accessible surface: 569.152	Positive charged surface: 240.496	Negative charged surface: 328.656	Volume: 294.375
Hydrophobic surface: 420.154	Hydrophilic surface: 148.998

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01934109
IBS-ZINC05246384