MMsINC Database Search


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MMsINC code: MMs00747169

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1cc(OCCCCOc2ccc(OCC)cc2)ccc1

InChI:

InChI=1/C18H21ClO3/c1-2-20-16-8-10-17(11-9-16)21-12-3-4-13-22-18-7-5-6-15(19)14-18/h5-11,14H,2-4,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4646 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -4.7954	SlogP: 4.9767	Reactive groups: 0

Topological Properties
Globularity: 0.00710271	Sterimol/B1: 2.37461	Sterimol/B2: 2.37978	Sterimol/B3: 3.13142
Sterimol/B4: 5.8558	Sterimol/L: 21.4664

Surface and Volume Properties
Accessible surface: 631.894	Positive charged surface: 381.826	Negative charged surface: 250.069	Volume: 318.125
Hydrophobic surface: 588.615	Hydrophilic surface: 43.279

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.