MMsINC Database Search


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

MMsINC code: MMs00193816

Type: Neutral
Formula: C₁₉H₁₆BrNO₄

SMILES:

Brc1ccc(cc1)C1N(C)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H16BrNO4/c1-21-16(11-3-7-13(20)8-4-11)15(18(23)19(21)24)17(22)12-5-9-14(25-2)10-6-12/h3-10,15-16H,1-2H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2966 kcal/mol

Physical Properties
Molecular Weight: 402.244 g/mol	logS: -4.90171	SlogP: 3.1345	Reactive groups: 0

Topological Properties
Globularity: 0.128949	Sterimol/B1: 2.85204	Sterimol/B2: 3.78286	Sterimol/B3: 3.97081
Sterimol/B4: 9.04718	Sterimol/L: 15.2888

Surface and Volume Properties
Accessible surface: 595.224	Positive charged surface: 311.415	Negative charged surface: 283.809	Volume: 332.625
Hydrophobic surface: 482.705	Hydrophilic surface: 112.519

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Ions/Tautomers related molecules

MMs00193817 ASINEX-ZINC00853443	MMs00193820 ASINEX-ZINC00853443	MMs00193818 ASINEX-ZINC00853443
MMs00193819 ASINEX-ZINC00853443