MMsINC Database Search


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MMsINC code: MMs03538177

Type: Ionized
Formula: C₉H₉BrNO₃-

SMILES:

Brc1cc(O)ccc1CC(N)C(=O)[O-]

InChI:

InChI=1/C9H10BrNO3/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14/h1-2,4,8,12H,3,11H2,(H,13,14)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4759 kcal/mol

Physical Properties
Molecular Weight: 259.079 g/mol	logS: -2.096	SlogP: -0.22563	Reactive groups: 0

Topological Properties
Globularity: 0.0925666	Sterimol/B1: 2.43254	Sterimol/B2: 3.15166	Sterimol/B3: 3.26467
Sterimol/B4: 6.3186	Sterimol/L: 12.2171

Surface and Volume Properties
Accessible surface: 397.698	Positive charged surface: 175.4	Negative charged surface: 222.298	Volume: 194.375
Hydrophobic surface: 221.866	Hydrophilic surface: 175.832

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03538176
PUBCHEM-ZINC06092083