MMsINC Database Search


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MMsINC code: MMs00522913

Type: Ionized
Formula: C₁₄H₉BrNO₄-

SMILES:

Brc1cc(ccc1)C(=O)Nc1cccc(C(=O)[O-])c1O

InChI:

InChI=1/C14H10BrNO4/c15-9-4-1-3-8(7-9)13(18)16-11-6-2-5-10(12(11)17)14(19)20/h1-7,17H,(H,16,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5835 kcal/mol

Physical Properties
Molecular Weight: 335.133 g/mol	logS: -4.31316	SlogP: 1.7705	Reactive groups: 0

Topological Properties
Globularity: 0.0182441	Sterimol/B1: 2.097	Sterimol/B2: 3.681	Sterimol/B3: 3.81189
Sterimol/B4: 5.95769	Sterimol/L: 15.1209

Surface and Volume Properties
Accessible surface: 493.016	Positive charged surface: 189.899	Negative charged surface: 303.117	Volume: 258.875
Hydrophobic surface: 351.699	Hydrophilic surface: 141.317

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00522912
CHEMBLOCK-ZINC01429487