MMsINC Database Search


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MMsINC code: MMs00745194

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1cc(ccc1OCCCOc1ccc(cc1OC)CC=C)C

InChI:

InChI=1/C20H23ClO3/c1-4-6-16-8-10-19(20(14-16)22-3)24-12-5-11-23-18-9-7-15(2)13-17(18)21/h4,7-10,13-14H,1,5-6,11-12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4079 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -6.21195	SlogP: 5.23339	Reactive groups: 0

Topological Properties
Globularity: 0.015577	Sterimol/B1: 2.81479	Sterimol/B2: 2.85497	Sterimol/B3: 3.49899
Sterimol/B4: 7.01883	Sterimol/L: 20.7774

Surface and Volume Properties
Accessible surface: 670.614	Positive charged surface: 426.81	Negative charged surface: 243.805	Volume: 346.625
Hydrophobic surface: 606.945	Hydrophilic surface: 63.669

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.