MMsINC Database Search


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MMsINC code: MMs01392469

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)COC(=O)COc1ccccc1Cc1ccccc1

InChI:

InChI=1/C22H19ClN2O4/c23-22-18(10-6-12-24-22)25-20(26)14-29-21(27)15-28-19-11-5-4-9-17(19)13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.91 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -5.4302	SlogP: 3.88647	Reactive groups: 1

Topological Properties
Globularity: 0.0410429	Sterimol/B1: 2.22495	Sterimol/B2: 2.28555	Sterimol/B3: 5.78163
Sterimol/B4: 9.30352	Sterimol/L: 19.8049

Surface and Volume Properties
Accessible surface: 691.051	Positive charged surface: 389.834	Negative charged surface: 301.216	Volume: 377
Hydrophobic surface: 590.194	Hydrophilic surface: 100.857

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.