MMsINC Database Search


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MMsINC code: MMs01368670

Type: Neutral
Formula: C₁₇H₂₂ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)NC2CCCCC2C)=O)cc1

InChI:

InChI=1/C17H22ClNO4/c1-12-4-2-3-5-15(12)19-16(20)10-23-17(21)11-22-14-8-6-13(18)7-9-14/h6-9,12,15H,2-5,10-11H2,1H3,(H,19,20)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2126 kcal/mol

Physical Properties
Molecular Weight: 339.819 g/mol	logS: -4.4232	SlogP: 2.9569	Reactive groups: 1

Topological Properties
Globularity: 0.0480616	Sterimol/B1: 2.13669	Sterimol/B2: 2.52919	Sterimol/B3: 5.13576
Sterimol/B4: 5.99037	Sterimol/L: 20.1477

Surface and Volume Properties
Accessible surface: 620.602	Positive charged surface: 374.153	Negative charged surface: 246.449	Volume: 317.375
Hydrophobic surface: 516.484	Hydrophilic surface: 104.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.