MMsINC Database Search


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MMsINC code: MMs00606578

Type: Neutral
Formula: C₁₉H₁₇ClO₃

SMILES:

Clc1ccccc1C1=COc2c(cc(CC)c(OCC)c2)C1=O

InChI:

InChI=1/C19H17ClO3/c1-3-12-9-14-18(10-17(12)22-4-2)23-11-15(19(14)21)13-7-5-6-8-16(13)20/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6227 kcal/mol

Physical Properties
Molecular Weight: 328.795 g/mol	logS: -6.04685	SlogP: 4.91727	Reactive groups: 1

Topological Properties
Globularity: 0.0413888	Sterimol/B1: 2.25934	Sterimol/B2: 3.48469	Sterimol/B3: 3.72118
Sterimol/B4: 7.23158	Sterimol/L: 17.0278

Surface and Volume Properties
Accessible surface: 570.25	Positive charged surface: 320.504	Negative charged surface: 249.746	Volume: 308.25
Hydrophobic surface: 497.795	Hydrophilic surface: 72.455

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.