MMsINC Database Search


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MMsINC code: MMs03941311

Type: Ionized
Formula: C₁₇H₁₃BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)[O-]

InChI:

InChI=1/C17H14BrNO4/c1-23-14-7-5-11(6-8-14)9-15(17(21)22)19-16(20)12-3-2-4-13(18)10-12/h2-10H,1H3,(H,19,20)(H,21,22)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6775 kcal/mol

Physical Properties
Molecular Weight: 375.198 g/mol	logS: -5.26734	SlogP: 1.9785	Reactive groups: 0

Topological Properties
Globularity: 0.0243683	Sterimol/B1: 2.55842	Sterimol/B2: 3.89218	Sterimol/B3: 4.47109
Sterimol/B4: 5.80593	Sterimol/L: 18.6801

Surface and Volume Properties
Accessible surface: 590.423	Positive charged surface: 274.406	Negative charged surface: 316.017	Volume: 307.875
Hydrophobic surface: 474.709	Hydrophilic surface: 115.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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: 1

search links for this molecule:

Parent related molecule:

MMs03941310
SPECS-ZINC04652688