MMsINC Database Search


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MMsINC code: MMs03777071

Type: Ionized
Formula: C₉H₉BrNO₂-

SMILES:

BrCc1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C9H10BrNO2/c10-5-6-1-3-7(4-2-6)8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6596 kcal/mol

Physical Properties
Molecular Weight: 243.08 g/mol	logS: -2.37318	SlogP: 0.6931	Reactive groups: 1

Topological Properties
Globularity: 0.106342	Sterimol/B1: 2.66011	Sterimol/B2: 3.71373	Sterimol/B3: 4.06292
Sterimol/B4: 4.87483	Sterimol/L: 12.2454

Surface and Volume Properties
Accessible surface: 398.625	Positive charged surface: 171.981	Negative charged surface: 226.644	Volume: 188.5
Hydrophobic surface: 166.518	Hydrophilic surface: 232.107

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

MMs03777070
PUBCHEM-ZINC06512329