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PUBCHEM-ZINC02895356

MMsINC code: MMs02955646

Type: Neutral
Formula: C₂₄H₁₉BrN₂O₅

SMILES:

Brc1ccccc1C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C24H19BrN2O5/c1-32-18-11-9-15(10-12-18)13-21(27-22(28)19-7-2-3-8-20(19)25)23(29)26-17-6-4-5-16(14-17)24(30)31/h2-14H,1H3,(H,26,29)(H,27,28)(H,30,31)/b21-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.258 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 495.329 g/mol	logS: -6.97688	SlogP: 4.5655	Reactive groups: 0

Topological Properties
Globularity: 0.0582788	Sterimol/B1: 3.96919	Sterimol/B2: 4.81353	Sterimol/B3: 5.40347
Sterimol/B4: 7.64944	Sterimol/L: 19.6465

Surface and Volume Properties
Accessible surface: 720.434	Positive charged surface: 380.606	Negative charged surface: 339.829	Volume: 412.5
Hydrophobic surface: 570.231	Hydrophilic surface: 150.203

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02955647
PUBCHEM-ZINC02895356