MMsINC Database Search


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MMsINC code: MMs03146747

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1cc(ccc1)-c1nc2c(cc(cc2C)C)c(c1)C(=O)[O-]

InChI:

InChI=1/C18H14BrNO2/c1-10-6-11(2)17-14(7-10)15(18(21)22)9-16(20-17)12-4-3-5-13(19)8-12/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)=69.6708 kcal/mol

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

Topological Properties
Globularity: 0.0234753	Sterimol/B1: 2.79313	Sterimol/B2: 3.3383	Sterimol/B3: 5.17843
Sterimol/B4: 5.96208	Sterimol/L: 15.7067

Surface and Volume Properties
Accessible surface: 547.953	Positive charged surface: 229.837	Negative charged surface: 307.791	Volume: 300
Hydrophobic surface: 451.565	Hydrophilic surface: 96.388

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:

MMs03146746
PUBCHEM-ZINC04651887