MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01102376

Type: Neutral
Formula: C₂₁H₁₄BrNO₆

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(Oc2cc(C(O)=O)c(cc2)C(O)=O)cc1

InChI:

InChI=1/C21H14BrNO6/c22-13-3-1-12(2-4-13)19(24)23-14-5-7-15(8-6-14)29-16-9-10-17(20(25)26)18(11-16)21(27)28/h1-11H,(H,23,24)(H,25,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.956 kcal/mol

Physical Properties
Molecular Weight: 456.248 g/mol	logS: -6.16677	SlogP: 4.8901	Reactive groups: 0

Topological Properties
Globularity: 0.0600947	Sterimol/B1: 2.7342	Sterimol/B2: 3.8088	Sterimol/B3: 4.81565
Sterimol/B4: 7.24999	Sterimol/L: 20.1427

Surface and Volume Properties
Accessible surface: 660.387	Positive charged surface: 310.729	Negative charged surface: 349.658	Volume: 361.375
Hydrophobic surface: 453.279	Hydrophilic surface: 207.108

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01102377
CHEMSTAR-ZINC04099640