MMsINC Database Search


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MMsINC code: MMs00740090

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccc(OCCCCOc2ccccc2OC)cc1

InChI:

InChI=1/C17H19ClO3/c1-19-16-6-2-3-7-17(16)21-13-5-4-12-20-15-10-8-14(18)9-11-15/h2-3,6-11H,4-5,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2249 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -4.46819	SlogP: 4.5866	Reactive groups: 0

Topological Properties
Globularity: 0.00816275	Sterimol/B1: 2.3773	Sterimol/B2: 2.37776	Sterimol/B3: 2.54367
Sterimol/B4: 7.44575	Sterimol/L: 19.6739

Surface and Volume Properties
Accessible surface: 596.732	Positive charged surface: 365.585	Negative charged surface: 231.147	Volume: 297.75
Hydrophobic surface: 576.106	Hydrophilic surface: 20.626

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.