MMsINC Database Search


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MMsINC code: MMs03146816

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1ccccc1-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H14BrNO2/c1-10-7-11(2)17-13(8-10)14(18(21)22)9-16(20-17)12-5-3-4-6-15(12)19/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)=74.6534 kcal/mol

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

Topological Properties
Globularity: 0.0679917	Sterimol/B1: 3.53047	Sterimol/B2: 4.8412	Sterimol/B3: 5.1581
Sterimol/B4: 5.98939	Sterimol/L: 15.1987

Surface and Volume Properties
Accessible surface: 539.516	Positive charged surface: 241.941	Negative charged surface: 290.827	Volume: 300.5
Hydrophobic surface: 452.03	Hydrophilic surface: 87.486

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:

MMs03146815
PUBCHEM-ZINC04652010