MMsINC Database Search


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MMsINC code: MMs02573127

Type: Neutral
Formula: C₁₉H₂₀ClNO₅

SMILES:

Clc1ccc(OC(C(OCC(=O)Nc2ccccc2OCC)=O)C)cc1

InChI:

InChI=1/C19H20ClNO5/c1-3-24-17-7-5-4-6-16(17)21-18(22)12-25-19(23)13(2)26-15-10-8-14(20)9-11-15/h4-11,13H,3,12H2,1-2H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.703 kcal/mol

Physical Properties
Molecular Weight: 377.824 g/mol	logS: -5.27895	SlogP: 3.6879	Reactive groups: 0

Topological Properties
Globularity: 0.0355977	Sterimol/B1: 1.969	Sterimol/B2: 4.08494	Sterimol/B3: 4.1822
Sterimol/B4: 8.6944	Sterimol/L: 20.3176

Surface and Volume Properties
Accessible surface: 683.475	Positive charged surface: 390.711	Negative charged surface: 292.765	Volume: 345.75
Hydrophobic surface: 550.73	Hydrophilic surface: 132.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.