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MMsINC code: MMs02331786

Type: Neutral
Formula: C₁₅H₁₀Br₂O₂

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)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.716 kcal/mol

Physical Properties
Molecular Weight: 382.051 g/mol	logS: -6.06368	SlogP: 5.1284	Reactive groups: 0

Topological Properties
Globularity: 0.0658822	Sterimol/B1: 3.21786	Sterimol/B2: 3.5576	Sterimol/B3: 4.20566
Sterimol/B4: 7.44324	Sterimol/L: 11.8886

Surface and Volume Properties
Accessible surface: 469.147	Positive charged surface: 179.285	Negative charged surface: 285.495	Volume: 266.375
Hydrophobic surface: 252.304	Hydrophilic surface: 216.843

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

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

MMs02331787
NCID-ZINC01702444