MMsINC Database Search


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MMsINC code: MMs02350930

Type: Ionized
Formula: C₁₅H₁₁Br₂O₂-

SMILES:

BrC(C(Br)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H12Br2O2/c16-13(10-6-2-1-3-7-10)14(17)11-8-4-5-9-12(11)15(18)19/h1-9,13-14H,(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)=70.6237 kcal/mol

Physical Properties
Molecular Weight: 383.059 g/mol	logS: -5.54325	SlogP: 3.8133	Reactive groups: 0

Topological Properties
Globularity: 0.052215	Sterimol/B1: 4.04577	Sterimol/B2: 4.19282	Sterimol/B3: 4.47393
Sterimol/B4: 4.8632	Sterimol/L: 14.5299

Surface and Volume Properties
Accessible surface: 494.127	Positive charged surface: 181.864	Negative charged surface: 312.263	Volume: 283.75
Hydrophobic surface: 306.594	Hydrophilic surface: 187.533

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:

MMs02350929
NCID-ZINC01727338