MMsINC Database Search


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MMsINC code: MMs03951917

Type: Ionized
Formula: C₁₄H₉BrNO₃-

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H10BrNO3/c15-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)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)=39.5758 kcal/mol

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

Topological Properties
Globularity: 0.0152051	Sterimol/B1: 2.55478	Sterimol/B2: 2.59429	Sterimol/B3: 3.58832
Sterimol/B4: 5.50841	Sterimol/L: 15.7765

Surface and Volume Properties
Accessible surface: 481.155	Positive charged surface: 186.403	Negative charged surface: 294.752	Volume: 250.875
Hydrophobic surface: 375.844	Hydrophilic surface: 105.311

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:

MMs03951916
VITASM-ZINC03157970