MMsINC Database Search


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MMsINC code: MMs02300985

Type: Neutral
Formula: C₁₇H₁₄BrClO₃

SMILES:

BrC(C(C(OC)=O)c1ccccc1)C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C17H14BrClO3/c1-22-17(21)14(11-5-3-2-4-6-11)15(18)16(20)12-7-9-13(19)10-8-12/h2-10,14-15H,1H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6539 kcal/mol

Physical Properties
Molecular Weight: 381.653 g/mol	logS: -5.62971	SlogP: 4.6629	Reactive groups: 1

Topological Properties
Globularity: 0.0938232	Sterimol/B1: 2.0525	Sterimol/B2: 2.44842	Sterimol/B3: 5.64879
Sterimol/B4: 8.65881	Sterimol/L: 14.8432

Surface and Volume Properties
Accessible surface: 543.952	Positive charged surface: 256.224	Negative charged surface: 287.728	Volume: 307
Hydrophobic surface: 445.226	Hydrophilic surface: 98.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.