MMsINC Database Search


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MMsINC code: MMs02572740

Type: Neutral
Formula: C₂₀H₂₃ClO₃

SMILES:

Clc1ccccc1COC(=O)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C20H23ClO3/c1-2-3-4-7-14-23-18-12-10-16(11-13-18)20(22)24-15-17-8-5-6-9-19(17)21/h5-6,8-13H,2-4,7,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5401 kcal/mol

Physical Properties
Molecular Weight: 346.854 g/mol	logS: -6.39382	SlogP: 5.9225	Reactive groups: 0

Topological Properties
Globularity: 0.0076036	Sterimol/B1: 2.37482	Sterimol/B2: 2.37681	Sterimol/B3: 4.01915
Sterimol/B4: 7.09652	Sterimol/L: 21.3236

Surface and Volume Properties
Accessible surface: 668.526	Positive charged surface: 393.808	Negative charged surface: 274.718	Volume: 344.875
Hydrophobic surface: 598.146	Hydrophilic surface: 70.38

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.