MMsINC Database Search


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MMsINC code: MMs03146745

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/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)=70.4517 kcal/mol

Physical Properties
Molecular Weight: 355.211 g/mol	logS: -6.32323	SlogP: 3.64464	Reactive groups: 0

Topological Properties
Globularity: 0.0240042	Sterimol/B1: 2.55998	Sterimol/B2: 3.02028	Sterimol/B3: 5.15968
Sterimol/B4: 6.10916	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 550.917	Positive charged surface: 230.141	Negative charged surface: 310.453	Volume: 300.5
Hydrophobic surface: 454.25	Hydrophilic surface: 96.667

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:

MMs03146744
PUBCHEM-ZINC04651885