MMsINC Database Search


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MMsINC code: MMs02269339

Type: Ionized
Formula: C₁₄H₁₀BrO₃-

SMILES:

Brc1cc(-c2ccccc2)c(OCC(=O)[O-])cc1

InChI:

InChI=1/C14H11BrO3/c15-11-6-7-13(18-9-14(16)17)12(8-11)10-4-2-1-3-5-10/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)=69.5327 kcal/mol

Physical Properties
Molecular Weight: 306.135 g/mol	logS: -5.20832	SlogP: 2.2448	Reactive groups: 0

Topological Properties
Globularity: 0.0822814	Sterimol/B1: 2.8569	Sterimol/B2: 3.01224	Sterimol/B3: 6.19769
Sterimol/B4: 6.60563	Sterimol/L: 11.9879

Surface and Volume Properties
Accessible surface: 475.356	Positive charged surface: 192.411	Negative charged surface: 278.403	Volume: 247.125
Hydrophobic surface: 386.905	Hydrophilic surface: 88.451

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:

MMs02269338
NCID-ZINC01621399