MMsINC Database Search


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MMsINC code: MMs00432975

Type: Neutral
Formula: C₂₀H₁₂BrNO₂

SMILES:

Brc1cc(ccc1)-c1nc2c(ccc3c2cccc3)c(c1)C(O)=O

InChI:

InChI=1/C20H12BrNO2/c21-14-6-3-5-13(10-14)18-11-17(20(23)24)16-9-8-12-4-1-2-7-15(12)19(16)22-18/h1-11H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7963 kcal/mol

Physical Properties
Molecular Weight: 378.225 g/mol	logS: -7.30627	SlogP: 5.5157	Reactive groups: 0

Topological Properties
Globularity: 8.95709e-05	Sterimol/B1: 2.14728	Sterimol/B2: 2.18472	Sterimol/B3: 3.20485
Sterimol/B4: 8.9641	Sterimol/L: 15.8893

Surface and Volume Properties
Accessible surface: 561.392	Positive charged surface: 225.803	Negative charged surface: 313.447	Volume: 313.375
Hydrophobic surface: 454.923	Hydrophilic surface: 106.469

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00432976
ASINEX-ZINC05003480