MMsINC Database Search


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MMsINC code: MMs00589270

Type: Neutral
Formula: C₁₉H₁₅ClO₃

SMILES:

Clc1cc(ccc1)COc1cc2OC(=O)C3=C(CCC3)c2cc1

InChI:

InChI=1/C19H15ClO3/c20-13-4-1-3-12(9-13)11-22-14-7-8-16-15-5-2-6-17(15)19(21)23-18(16)10-14/h1,3-4,7-10H,2,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3955 kcal/mol

Physical Properties
Molecular Weight: 326.779 g/mol	logS: -6.0841	SlogP: 5.0419	Reactive groups: 0

Topological Properties
Globularity: 0.0431544	Sterimol/B1: 2.44408	Sterimol/B2: 3.84937	Sterimol/B3: 4.75546
Sterimol/B4: 5.95188	Sterimol/L: 17.5538

Surface and Volume Properties
Accessible surface: 563.202	Positive charged surface: 297.103	Negative charged surface: 266.099	Volume: 297.875
Hydrophobic surface: 492.989	Hydrophilic surface: 70.213

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.