MMsINC Database Search


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MMsINC code: MMs03964646

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₅

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(C(OC)=O)c(N2CCOCC2)cc1

InChI:

InChI=1/C21H23ClN2O5/c1-3-29-19-7-4-14(12-17(19)22)20(25)23-15-5-6-18(16(13-15)21(26)27-2)24-8-10-28-11-9-24/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.117 kcal/mol

Physical Properties
Molecular Weight: 418.877 g/mol	logS: -5.06737	SlogP: 3.6142	Reactive groups: 0

Topological Properties
Globularity: 0.030052	Sterimol/B1: 3.51471	Sterimol/B2: 3.83031	Sterimol/B3: 4.98178
Sterimol/B4: 6.49562	Sterimol/L: 20.7407

Surface and Volume Properties
Accessible surface: 698.383	Positive charged surface: 482.086	Negative charged surface: 216.297	Volume: 379.75
Hydrophobic surface: 588.528	Hydrophilic surface: 109.855

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