MMsINC Database Search


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MMsINC code: MMs00745465

Type: Neutral
Formula: C₁₉H₂₃ClO₃

SMILES:

Clc1cc(ccc1OCCCCOc1ccc(cc1OC)C)C

InChI:

InChI=1/C19H23ClO3/c1-14-6-8-17(16(20)12-14)22-10-4-5-11-23-18-9-7-15(2)13-19(18)21-3/h6-9,12-13H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8626 kcal/mol

Physical Properties
Molecular Weight: 334.843 g/mol	logS: -5.41603	SlogP: 5.20344	Reactive groups: 0

Topological Properties
Globularity: 0.00784331	Sterimol/B1: 2.37701	Sterimol/B2: 2.51214	Sterimol/B3: 3.86475
Sterimol/B4: 7.07563	Sterimol/L: 20.7782

Surface and Volume Properties
Accessible surface: 652.455	Positive charged surface: 419.357	Negative charged surface: 233.099	Volume: 333.5
Hydrophobic surface: 637.374	Hydrophilic surface: 15.081

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.