MMsINC Database Search


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MMsINC code: MMs00741525

Type: Ionized
Formula: C₁₇H₁₃BrNO₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0758 kcal/mol

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

Topological Properties
Globularity: 0.125786	Sterimol/B1: 3.19046	Sterimol/B2: 4.26111	Sterimol/B3: 4.28571
Sterimol/B4: 8.51837	Sterimol/L: 13.5527

Surface and Volume Properties
Accessible surface: 555.634	Positive charged surface: 275.077	Negative charged surface: 280.557	Volume: 308.75
Hydrophobic surface: 438.643	Hydrophilic surface: 116.991

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:

MMs00741524
CHEMBRIDGE-ZINC02921670