MMsINC Database Search


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MMsINC code: MMs02844533

Type: Neutral
Formula: C₁₂H₁₃BrClNO₃

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.595 kcal/mol

Physical Properties
Molecular Weight: 334.597 g/mol	logS: -3.29806	SlogP: 2.23687	Reactive groups: 1

Topological Properties
Globularity: 0.151636	Sterimol/B1: 2.3451	Sterimol/B2: 4.54099	Sterimol/B3: 4.68891
Sterimol/B4: 6.84329	Sterimol/L: 13.3462

Surface and Volume Properties
Accessible surface: 516.266	Positive charged surface: 223.946	Negative charged surface: 292.32	Volume: 259.875
Hydrophobic surface: 302.619	Hydrophilic surface: 213.647

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02844534
PUBCHEM-ZINC02002733