MMsINC Database Search


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MMsINC code: MMs02844534

Type: Ionized
Formula: C₁₂H₁₂BrClNO₃-

SMILES:

BrCCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)[O-]

InChI:

InChI=1/C12H13BrClNO3/c13-6-5-11(16)15-10(12(17)18)7-8-1-3-9(14)4-2-8/h1-4,10H,5-7H2,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4424 kcal/mol

Physical Properties
Molecular Weight: 333.589 g/mol	logS: -3.55851	SlogP: 0.90217	Reactive groups: 1

Topological Properties
Globularity: 0.209729	Sterimol/B1: 2.37853	Sterimol/B2: 4.67597	Sterimol/B3: 5.12422
Sterimol/B4: 6.76022	Sterimol/L: 12.2186

Surface and Volume Properties
Accessible surface: 502.146	Positive charged surface: 203.414	Negative charged surface: 298.732	Volume: 260.375
Hydrophobic surface: 294.154	Hydrophilic surface: 207.992

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:

MMs02844533
PUBCHEM-ZINC02002733