MMsINC Database Search


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MMsINC code: MMs01753585

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1ccc(cc1)COc1ccc2c(OC(=O)C(CC)=C2C)c1C

InChI:

InChI=1/C20H19ClO3/c1-4-16-12(2)17-9-10-18(13(3)19(17)24-20(16)22)23-11-14-5-7-15(21)8-6-14/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1873 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -6.34661	SlogP: 5.59632	Reactive groups: 0

Topological Properties
Globularity: 0.0448301	Sterimol/B1: 2.75462	Sterimol/B2: 4.26115	Sterimol/B3: 4.41653
Sterimol/B4: 4.55286	Sterimol/L: 19.6059

Surface and Volume Properties
Accessible surface: 603.794	Positive charged surface: 326.925	Negative charged surface: 276.869	Volume: 324.625
Hydrophobic surface: 531.102	Hydrophilic surface: 72.692

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.