MMsINC Database Search


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MMsINC code: MMs01461308

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ncc(cc1)C(OCC(=O)Nc1ccc(OC)cc1)=O

InChI:

InChI=1/C15H13ClN2O4/c1-21-12-5-3-11(4-6-12)18-14(19)9-22-15(20)10-2-7-13(16)17-8-10/h2-8H,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1019 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -3.60083	SlogP: 2.5391	Reactive groups: 0

Topological Properties
Globularity: 0.0128345	Sterimol/B1: 2.53165	Sterimol/B2: 3.22825	Sterimol/B3: 3.96407
Sterimol/B4: 4.70367	Sterimol/L: 19.7351

Surface and Volume Properties
Accessible surface: 565.654	Positive charged surface: 328.8	Negative charged surface: 236.854	Volume: 279.875
Hydrophobic surface: 445.215	Hydrophilic surface: 120.439

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.