MMsINC Database Search


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MMsINC code: MMs03039028

Type: Ionized
Formula: C₉H₉BrNO₂-

SMILES:

Brc1cc(cc(c1)C)C(N)C(=O)[O-]

InChI:

InChI=1/C9H10BrNO2/c1-5-2-6(4-7(10)3-5)8(11)9(12)13/h2-4,8H,11H2,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.389 kcal/mol

Physical Properties
Molecular Weight: 243.08 g/mol	logS: -2.8704	SlogP: 0.60272	Reactive groups: 0

Topological Properties
Globularity: 0.103948	Sterimol/B1: 2.41553	Sterimol/B2: 3.31433	Sterimol/B3: 3.98406
Sterimol/B4: 7.07472	Sterimol/L: 10.8148

Surface and Volume Properties
Accessible surface: 395.579	Positive charged surface: 161.412	Negative charged surface: 234.168	Volume: 188.625
Hydrophobic surface: 262.112	Hydrophilic surface: 133.467

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:

MMs03039027
PUBCHEM-ZINC03676884