MMsINC Database Search


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MMsINC code: MMs02675991

Type: Ionized
Formula: C₁₄H₉BrNO₃-

SMILES:

Brc1cc(NC(=O)c2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C14H10BrNO3/c15-9-4-3-5-10(8-9)16-13(17)11-6-1-2-7-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3289 kcal/mol

Physical Properties
Molecular Weight: 319.134 g/mol	logS: -4.67511	SlogP: 2.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0109339	Sterimol/B1: 2.11082	Sterimol/B2: 3.24478	Sterimol/B3: 3.56049
Sterimol/B4: 6.20534	Sterimol/L: 14.5622

Surface and Volume Properties
Accessible surface: 474.224	Positive charged surface: 181.726	Negative charged surface: 292.498	Volume: 248.75
Hydrophobic surface: 375.894	Hydrophilic surface: 98.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02675990
PUBCHEM-ZINC00401929