MMsINC Database Search


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MMsINC code: MMs00745721

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1cc(C)c(OCCOc2ccccc2OC)c(c1)C

InChI:

InChI=1/C17H19ClO3/c1-12-10-14(18)11-13(2)17(12)21-9-8-20-16-7-5-4-6-15(16)19-3/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4661 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.38559	SlogP: 4.42324	Reactive groups: 0

Topological Properties
Globularity: 0.038342	Sterimol/B1: 2.78893	Sterimol/B2: 2.96059	Sterimol/B3: 3.85603
Sterimol/B4: 6.87903	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 563.77	Positive charged surface: 346.33	Negative charged surface: 217.44	Volume: 296.375
Hydrophobic surface: 554.069	Hydrophilic surface: 9.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.