MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01229206

Type: Tautomer
Formula: C₁₄H₁₀BrO₃-

SMILES:

Brc1ccc(OCc2ccc(cc2)C(=O)[O-])cc1

InChI:

InChI=1/C14H11BrO3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-8H,9H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8622 kcal/mol

Physical Properties
Molecular Weight: 306.135 g/mol	logS: -4.5234	SlogP: 2.658	Reactive groups: 0

Topological Properties
Globularity: 0.0748042	Sterimol/B1: 2.43568	Sterimol/B2: 3.07753	Sterimol/B3: 4.29499
Sterimol/B4: 4.84883	Sterimol/L: 16.9772

Surface and Volume Properties
Accessible surface: 505.221	Positive charged surface: 199.999	Negative charged surface: 305.222	Volume: 245.875
Hydrophobic surface: 407.145	Hydrophilic surface: 98.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01229205
ENAMINE-ZINC00373761