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MMsINC code: MMs00581190

Type: Neutral
Formula: C₁₈H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)\C=C\c1nc2c(cccc2)c(c1)C(O)=O

InChI:

InChI=1/C18H12BrNO2/c19-13-8-5-12(6-9-13)7-10-14-11-16(18(21)22)15-3-1-2-4-17(15)20-14/h1-11H,(H,21,22)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0915 kcal/mol

Physical Properties
Molecular Weight: 354.203 g/mol	logS: -5.43341	SlogP: 4.8659	Reactive groups: 0

Topological Properties
Globularity: 5.91974e-05	Sterimol/B1: 2.16379	Sterimol/B2: 2.16821	Sterimol/B3: 3.55726
Sterimol/B4: 7.37716	Sterimol/L: 17.5941

Surface and Volume Properties
Accessible surface: 554.912	Positive charged surface: 239.265	Negative charged surface: 310.111	Volume: 296.375
Hydrophobic surface: 448.196	Hydrophilic surface: 106.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00581191
CHEMBLOCK-ZINC06430579