MMsINC Database Search


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MMsINC code: MMs01420836

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅

SMILES:

Clc1ccc(OCC(OCC(=O)Nc2ccc(NC(=O)C)cc2)=O)cc1

InChI:

InChI=1/C18H17ClN2O5/c1-12(22)20-14-4-6-15(7-5-14)21-17(23)10-26-18(24)11-25-16-8-2-13(19)3-9-16/h2-9H,10-11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.711 kcal/mol

Physical Properties
Molecular Weight: 376.796 g/mol	logS: -4.7836	SlogP: 2.8591	Reactive groups: 1

Topological Properties
Globularity: 0.0136929	Sterimol/B1: 2.64478	Sterimol/B2: 3.08692	Sterimol/B3: 3.85527
Sterimol/B4: 5.59431	Sterimol/L: 23.3003

Surface and Volume Properties
Accessible surface: 661.246	Positive charged surface: 363.389	Negative charged surface: 297.857	Volume: 332.875
Hydrophobic surface: 512.049	Hydrophilic surface: 149.197

Pharmacophoric Properties
Hydrogen bond donors: 2	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.