MMsINC Database Search


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MMsINC code: MMs00778410

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1cc(OCCCCOc2ccccc2OCC)ccc1

InChI:

InChI=1/C18H21ClO3/c1-2-20-17-10-3-4-11-18(17)22-13-6-5-12-21-16-9-7-8-15(19)14-16/h3-4,7-11,14H,2,5-6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0239 kcal/mol

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

Topological Properties
Globularity: 0.00909366	Sterimol/B1: 2.08669	Sterimol/B2: 2.37762	Sterimol/B3: 2.38016
Sterimol/B4: 8.88829	Sterimol/L: 18.2399

Surface and Volume Properties
Accessible surface: 630.019	Positive charged surface: 382.016	Negative charged surface: 248.004	Volume: 315.875
Hydrophobic surface: 589.438	Hydrophilic surface: 40.581

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.