MMsINC Database Search


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MMsINC code: MMs00864834

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₄

SMILES:

Clc1cc2c([nH]c(C(OCC)=O)c2CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C21H17ClN2O4/c1-2-28-21(27)18-13(16-11-12(22)7-8-17(16)23-18)9-10-24-19(25)14-5-3-4-6-15(14)20(24)26/h3-8,11,23H,2,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4369 kcal/mol

Physical Properties
Molecular Weight: 396.83 g/mol	logS: -5.65015	SlogP: 3.83667	Reactive groups: 0

Topological Properties
Globularity: 0.0193406	Sterimol/B1: 2.55324	Sterimol/B2: 2.71275	Sterimol/B3: 2.76245
Sterimol/B4: 12.7431	Sterimol/L: 16.0553

Surface and Volume Properties
Accessible surface: 645.756	Positive charged surface: 355.871	Negative charged surface: 285.594	Volume: 353.75
Hydrophobic surface: 507.805	Hydrophilic surface: 137.951

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.