MMsINC Database Search


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MMsINC code: MMs01618424

Type: Neutral
Formula: C₂₀H₂₄ClNO₄

SMILES:

Clc1ccc(OCC(=O)NC(C)c2cc(OCC)c(OCC)cc2)cc1

InChI:

InChI=1/C20H24ClNO4/c1-4-24-18-11-6-15(12-19(18)25-5-2)14(3)22-20(23)13-26-17-9-7-16(21)8-10-17/h6-12,14H,4-5,13H2,1-3H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4967 kcal/mol

Physical Properties
Molecular Weight: 377.868 g/mol	logS: -5.19241	SlogP: 4.4891	Reactive groups: 0

Topological Properties
Globularity: 0.0595642	Sterimol/B1: 2.55742	Sterimol/B2: 3.47742	Sterimol/B3: 5.15281
Sterimol/B4: 9.23739	Sterimol/L: 20.1731

Surface and Volume Properties
Accessible surface: 709.477	Positive charged surface: 432.204	Negative charged surface: 277.273	Volume: 361.5
Hydrophobic surface: 584.343	Hydrophilic surface: 125.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.