MMsINC Database Search


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MMsINC code: MMs02569576

Type: Neutral
Formula: C₂₁H₂₄ClNO₆

SMILES:

Clc1ccc(NC(=O)COC(=O)c2cc(OCC)c(OCC)c(OCC)c2)cc1

InChI:

InChI=1/C21H24ClNO6/c1-4-26-17-11-14(12-18(27-5-2)20(17)28-6-3)21(25)29-13-19(24)23-16-9-7-15(22)8-10-16/h7-12H,4-6,13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.576 kcal/mol

Physical Properties
Molecular Weight: 421.877 g/mol	logS: -5.6301	SlogP: 4.3316	Reactive groups: 0

Topological Properties
Globularity: 0.0168917	Sterimol/B1: 2.57127	Sterimol/B2: 2.79264	Sterimol/B3: 3.00147
Sterimol/B4: 10.1412	Sterimol/L: 20.4979

Surface and Volume Properties
Accessible surface: 755.429	Positive charged surface: 476.261	Negative charged surface: 279.168	Volume: 391.25
Hydrophobic surface: 587.858	Hydrophilic surface: 167.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.