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PUBCHEM-ZINC02956643

MMsINC code: MMs02966569

Type: Ionized
Formula: C₂₂H₂₂BrN₂O₅-

SMILES:

Brc1ccc(cc1)\C=C(\NC(=O)c1ccccc1OC)/C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C22H23BrN2O5/c1-13(2)19(22(28)29)25-21(27)17(12-14-8-10-15(23)11-9-14)24-20(26)16-6-4-5-7-18(16)30-3/h4-13,19H,1-3H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b17-12-/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0464 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: 0.0818693	Sterimol/B1: 3.44219	Sterimol/B2: 4.58019	Sterimol/B3: 6.95058
Sterimol/B4: 7.17328	Sterimol/L: 15.4063

Surface and Volume Properties
Accessible surface: 687.697	Positive charged surface: 358.925	Negative charged surface: 328.772	Volume: 410.25
Hydrophobic surface: 528.594	Hydrophilic surface: 159.103

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

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Parent related molecule:

MMs02966568
PUBCHEM-ZINC02956643