MMsINC Database Search


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MMsINC code: MMs01320382

Type: Neutral
Formula: C₁₆H₁₄BrClO₃

SMILES:

Brc1ccc(cc1)COC(=O)C(Oc1ccc(Cl)cc1)C

InChI:

InChI=1/C16H14BrClO3/c1-11(21-15-8-6-14(18)7-9-15)16(19)20-10-12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.943 kcal/mol

Physical Properties
Molecular Weight: 369.642 g/mol	logS: -5.76322	SlogP: 4.8796	Reactive groups: 0

Topological Properties
Globularity: 0.0720075	Sterimol/B1: 1.969	Sterimol/B2: 3.52226	Sterimol/B3: 4.47172
Sterimol/B4: 5.53805	Sterimol/L: 19.1515

Surface and Volume Properties
Accessible surface: 588.964	Positive charged surface: 251.265	Negative charged surface: 337.699	Volume: 301.75
Hydrophobic surface: 523.571	Hydrophilic surface: 65.393

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.