MMsINC Database Search


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MMsINC code: MMs00746365

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1cc(ccc1OCCCOc1ccccc1OCC)C

InChI:

InChI=1/C18H21ClO3/c1-3-20-17-7-4-5-8-18(17)22-12-6-11-21-16-10-9-14(2)13-15(16)19/h4-5,7-10,13H,3,6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7153 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -5.06755	SlogP: 4.89502	Reactive groups: 0

Topological Properties
Globularity: 0.00869205	Sterimol/B1: 2.3778	Sterimol/B2: 2.51441	Sterimol/B3: 2.53798
Sterimol/B4: 8.54306	Sterimol/L: 18.7951

Surface and Volume Properties
Accessible surface: 629.527	Positive charged surface: 385.948	Negative charged surface: 243.579	Volume: 315.125
Hydrophobic surface: 594.309	Hydrophilic surface: 35.218

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.