MMsINC Database Search


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

PUBCHEM-ZINC02899005

MMsINC code: MMs02956139

Type: Ionized
Formula: C₂₂H₂₂BrN₂O₅-

SMILES:

Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C22H23BrN2O5/c1-13(2)19(22(28)29)25-21(27)18(12-14-8-10-15(30-3)11-9-14)24-20(26)16-6-4-5-7-17(16)23/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-12-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.65 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 474.331 g/mol	logS: -6.17066	SlogP: 2.1193	Reactive groups: 0

Topological Properties
Globularity: 0.103019	Sterimol/B1: 2.28682	Sterimol/B2: 3.97755	Sterimol/B3: 6.58452
Sterimol/B4: 7.96641	Sterimol/L: 17.927

Surface and Volume Properties
Accessible surface: 700.99	Positive charged surface: 397.032	Negative charged surface: 303.958	Volume: 409.75
Hydrophobic surface: 542.153	Hydrophilic surface: 158.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02956138
PUBCHEM-ZINC02899005