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MMsINC code: MMs02331787

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3103 kcal/mol

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

Topological Properties
Globularity: 0.085885	Sterimol/B1: 3.70045	Sterimol/B2: 3.79787	Sterimol/B3: 4.03151
Sterimol/B4: 7.48592	Sterimol/L: 12.2319

Surface and Volume Properties
Accessible surface: 472.218	Positive charged surface: 155.259	Negative charged surface: 313.715	Volume: 269
Hydrophobic surface: 260.112	Hydrophilic surface: 212.106

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

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Parent related molecule:

MMs02331786
NCID-ZINC01702444