MMsINC Database Search


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MMsINC code: MMs00624962

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

ClC(COc1ccc2c(OC(=O)C(CC)=C2C)c1C)=C

InChI:

InChI=1/C16H17ClO3/c1-5-12-10(3)13-6-7-14(19-8-9(2)17)11(4)15(13)20-16(12)18/h6-7H,2,5,8H2,1,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2569 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -5.17148	SlogP: 4.33772	Reactive groups: 0

Topological Properties
Globularity: 0.0371726	Sterimol/B1: 2.96276	Sterimol/B2: 3.70858	Sterimol/B3: 4.34681
Sterimol/B4: 4.48997	Sterimol/L: 16.6639

Surface and Volume Properties
Accessible surface: 532.769	Positive charged surface: 289.107	Negative charged surface: 243.662	Volume: 277.625
Hydrophobic surface: 422.363	Hydrophilic surface: 110.406

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.