MMsINC Database Search


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MMsINC code: MMs02900689

Type: Ionized
Formula: C₉H₈BrO₂-

SMILES:

BrC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C9H9BrO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5283 kcal/mol

Physical Properties
Molecular Weight: 228.065 g/mol	logS: -2.76973	SlogP: 1.16237	Reactive groups: 0

Topological Properties
Globularity: 0.091325	Sterimol/B1: 3.19412	Sterimol/B2: 3.6018	Sterimol/B3: 3.8083
Sterimol/B4: 3.92398	Sterimol/L: 11.5749

Surface and Volume Properties
Accessible surface: 372.972	Positive charged surface: 146.586	Negative charged surface: 226.386	Volume: 178.125
Hydrophobic surface: 216.352	Hydrophilic surface: 156.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02900688
PUBCHEM-ZINC02558011