MMsINC Database Search


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MMsINC code: MMs03071287

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1c2nc(cc(c2ccc1)C(=O)[O-])-c1cc(C)c(cc1)C

InChI:

InChI=1/C18H14BrNO2/c1-10-6-7-12(8-11(10)2)16-9-14(18(21)22)13-4-3-5-15(19)17(13)20-16/h3-9H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5033 kcal/mol

Physical Properties
Molecular Weight: 355.211 g/mol	logS: -6.63668	SlogP: 3.64464	Reactive groups: 0

Topological Properties
Globularity: 0.0225811	Sterimol/B1: 2.56218	Sterimol/B2: 3.29986	Sterimol/B3: 5.24899
Sterimol/B4: 6.25136	Sterimol/L: 15.1188

Surface and Volume Properties
Accessible surface: 539.726	Positive charged surface: 228.708	Negative charged surface: 300.967	Volume: 299.625
Hydrophobic surface: 441.693	Hydrophilic surface: 98.033

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03071286
PUBCHEM-ZINC03756637