MMsINC Database Search


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MMsINC code: MMs02361793

Type: Ionized
Formula: C₁₅H₁₁BrNO₄-

SMILES:

Brc1cc(C(=O)[O-])c(OCC(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C15H12BrNO4/c16-10-6-7-13(12(8-10)15(19)20)21-9-14(18)17-11-4-2-1-3-5-11/h1-8H,9H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9561 kcal/mol

Physical Properties
Molecular Weight: 349.16 g/mol	logS: -4.75193	SlogP: 1.8301	Reactive groups: 0

Topological Properties
Globularity: 0.0114365	Sterimol/B1: 2.43278	Sterimol/B2: 3.02958	Sterimol/B3: 4.22463
Sterimol/B4: 5.21449	Sterimol/L: 16.7986

Surface and Volume Properties
Accessible surface: 517.382	Positive charged surface: 216.476	Negative charged surface: 300.906	Volume: 276.125
Hydrophobic surface: 412.908	Hydrophilic surface: 104.474

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:

MMs02361792
NCID-ZINC01749805