MMsINC Database Search


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MMsINC code: MMs01318209

Type: Neutral
Formula: C₂₂H₁₇ClO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H17ClO3/c23-19-12-10-17(11-13-19)21(24)15-26-22(25)20-9-5-4-8-18(20)14-16-6-2-1-3-7-16/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.7 kcal/mol

Physical Properties
Molecular Weight: 364.828 g/mol	logS: -6.71653	SlogP: 4.97047	Reactive groups: 0

Topological Properties
Globularity: 0.0276905	Sterimol/B1: 2.84442	Sterimol/B2: 3.60476	Sterimol/B3: 3.69522
Sterimol/B4: 7.7524	Sterimol/L: 20.2644

Surface and Volume Properties
Accessible surface: 633.316	Positive charged surface: 319.308	Negative charged surface: 314.009	Volume: 342.75
Hydrophobic surface: 571.965	Hydrophilic surface: 61.351

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

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.