MMsINC Database Search


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MMsINC code: MMs02247465

Type: Ionized
Formula: C₁₄H₁₀BrO₂-

SMILES:

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

InChI:

InChI=1/C14H11BrO2/c15-14(13(16)17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7412 kcal/mol

Physical Properties
Molecular Weight: 290.136 g/mol	logS: -4.47616	SlogP: 2.3865	Reactive groups: 0

Topological Properties
Globularity: 0.149692	Sterimol/B1: 3.0293	Sterimol/B2: 3.28574	Sterimol/B3: 4.74914
Sterimol/B4: 6.39164	Sterimol/L: 12.1599

Surface and Volume Properties
Accessible surface: 441.584	Positive charged surface: 187.878	Negative charged surface: 253.706	Volume: 241.625
Hydrophobic surface: 314.4	Hydrophilic surface: 127.184

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

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:

MMs02247464
NCID-ZINC01593122