MMsINC Database Search


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MMsINC code: MMs00432976

Type: Ionized
Formula: C₂₀H₁₁BrNO₂-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2759 kcal/mol

Physical Properties
Molecular Weight: 377.217 g/mol	logS: -7.56672	SlogP: 4.181	Reactive groups: 0

Topological Properties
Globularity: 0.0188671	Sterimol/B1: 2.91399	Sterimol/B2: 3.06175	Sterimol/B3: 3.23632
Sterimol/B4: 8.79271	Sterimol/L: 15.7409

Surface and Volume Properties
Accessible surface: 556.26	Positive charged surface: 206.818	Negative charged surface: 328.921	Volume: 313.875
Hydrophobic surface: 458.647	Hydrophilic surface: 97.613

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:

MMs00432975
ASINEX-ZINC05003480