MMsINC Database Search


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MMsINC code: MMs00382307

Type: Neutral
Formula: C₁₅H₁₁Br₂NO₂

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CCC(O)=O

InChI:

InChI=1/C15H11Br2NO2/c16-9-1-3-13-11(7-9)12-8-10(17)2-4-14(12)18(13)6-5-15(19)20/h1-4,7-8H,5-6H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9774 kcal/mol

Physical Properties
Molecular Weight: 397.066 g/mol	logS: -5.47401	SlogP: 5.0606	Reactive groups: 0

Topological Properties
Globularity: 0.0572365	Sterimol/B1: 2.68507	Sterimol/B2: 3.0731	Sterimol/B3: 3.13891
Sterimol/B4: 9.9347	Sterimol/L: 13.1139

Surface and Volume Properties
Accessible surface: 535.061	Positive charged surface: 188.022	Negative charged surface: 335.315	Volume: 287.375
Hydrophobic surface: 436.293	Hydrophilic surface: 98.768

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00382308
ASINEX-ZINC04851966