MMsINC Database Search


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MMsINC code: MMs02573550

Type: Neutral
Formula: C₁₆H₁₅ClO₃

SMILES:

Clc1ccc(OC(C(OCc2ccccc2)=O)C)cc1

InChI:

InChI=1/C16H15ClO3/c1-12(20-15-9-7-14(17)8-10-15)16(18)19-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8514 kcal/mol

Physical Properties
Molecular Weight: 290.746 g/mol	logS: -4.67283	SlogP: 4.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0726643	Sterimol/B1: 1.969	Sterimol/B2: 3.39498	Sterimol/B3: 4.48138
Sterimol/B4: 5.46603	Sterimol/L: 17.7928

Surface and Volume Properties
Accessible surface: 552.262	Positive charged surface: 280.919	Negative charged surface: 271.343	Volume: 273.875
Hydrophobic surface: 484.909	Hydrophilic surface: 67.353

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.