MMsINC Database Search


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MMsINC code: MMs01719442

Type: Neutral
Formula: C₁₇H₂₀ClNO₄

SMILES:

Clc1ccccc1OCCOC(=O)c1[nH]c(C)c(C(O)C)c1C

InChI:

InChI=1/C17H20ClNO4/c1-10-15(12(3)20)11(2)19-16(10)17(21)23-9-8-22-14-7-5-4-6-13(14)18/h4-7,12,19-20H,8-9H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9096 kcal/mol

Physical Properties
Molecular Weight: 337.803 g/mol	logS: -3.51385	SlogP: 3.66954	Reactive groups: 0

Topological Properties
Globularity: 0.0479138	Sterimol/B1: 2.2272	Sterimol/B2: 3.89482	Sterimol/B3: 4.06944
Sterimol/B4: 6.99655	Sterimol/L: 17.812

Surface and Volume Properties
Accessible surface: 606.077	Positive charged surface: 352.325	Negative charged surface: 253.752	Volume: 314.5
Hydrophobic surface: 485.689	Hydrophilic surface: 120.388

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

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.