MMsINC Database Search


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MMsINC code: MMs02564479

Type: Neutral
Formula: C₂₀H₂₅ClO₃

SMILES:

Clc1cc2c(OC(=O)C(CCCCCC)=C2C)cc1OCC(C)=C

InChI:

InChI=1/C20H25ClO3/c1-5-6-7-8-9-15-14(4)16-10-17(21)19(23-12-13(2)3)11-18(16)24-20(15)22/h10-11H,2,5-9,12H2,1,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3579 kcal/mol

Physical Properties
Molecular Weight: 348.87 g/mol	logS: -6.9923	SlogP: 5.9578	Reactive groups: 0

Topological Properties
Globularity: 0.0372844	Sterimol/B1: 2.38449	Sterimol/B2: 2.95183	Sterimol/B3: 5.30944
Sterimol/B4: 6.38048	Sterimol/L: 20.9442

Surface and Volume Properties
Accessible surface: 644.768	Positive charged surface: 391.471	Negative charged surface: 253.297	Volume: 347.5
Hydrophobic surface: 523.127	Hydrophilic surface: 121.641

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.