MMsINC Database Search


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MMsINC code: MMs01326421

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₅

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(N3CCOCC3)cc2)=O)cc1

InChI:

InChI=1/C20H21ClN2O5/c21-15-1-7-18(8-2-15)27-14-20(25)28-13-19(24)22-16-3-5-17(6-4-16)23-9-11-26-12-10-23/h1-8H,9-14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.195 kcal/mol

Physical Properties
Molecular Weight: 404.85 g/mol	logS: -4.79304	SlogP: 2.7373	Reactive groups: 1

Topological Properties
Globularity: 0.0154055	Sterimol/B1: 2.72581	Sterimol/B2: 3.7369	Sterimol/B3: 4.32046
Sterimol/B4: 4.61367	Sterimol/L: 23.6297

Surface and Volume Properties
Accessible surface: 697.039	Positive charged surface: 434.424	Negative charged surface: 262.615	Volume: 366
Hydrophobic surface: 571.155	Hydrophilic surface: 125.884

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.