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MMsINC code: MMs02331781

Type: Ionized
Formula: C₁₅H₉Br₂O₂-

SMILES:

BrC1c2c(-c3c(cccc3)C1Br)c(ccc2)C(=O)[O-]

InChI:

InChI=1/C15H10Br2O2/c16-13-9-5-2-1-4-8(9)12-10(14(13)17)6-3-7-11(12)15(18)19/h1-7,13-14H,(H,18,19)/p-1/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0116 kcal/mol

Physical Properties
Molecular Weight: 381.043 g/mol	logS: -6.32413	SlogP: 3.7937	Reactive groups: 0

Topological Properties
Globularity: 0.0883182	Sterimol/B1: 2.40982	Sterimol/B2: 3.91475	Sterimol/B3: 5.09942
Sterimol/B4: 7.71826	Sterimol/L: 12.2812

Surface and Volume Properties
Accessible surface: 469.632	Positive charged surface: 154.469	Negative charged surface: 311.083	Volume: 270.5
Hydrophobic surface: 260.983	Hydrophilic surface: 208.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02331780
NCID-ZINC01702441