MMsINC Database Search


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MMsINC code: MMs01001169

Type: Ionized
Formula: C₁₆H₁₁BrNO₂-

SMILES:

Brc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C16H12BrNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.101 kcal/mol

Physical Properties
Molecular Weight: 329.173 g/mol	logS: -4.65693	SlogP: 3.082	Reactive groups: 0

Topological Properties
Globularity: 0.137562	Sterimol/B1: 3.34722	Sterimol/B2: 3.91095	Sterimol/B3: 4.42121
Sterimol/B4: 7.37827	Sterimol/L: 13.9133

Surface and Volume Properties
Accessible surface: 492.916	Positive charged surface: 196.093	Negative charged surface: 292.18	Volume: 271.875
Hydrophobic surface: 381.18	Hydrophilic surface: 111.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01001168
CHEMDIV-ZINC06721549