MMsINC Database Search


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MMsINC code: MMs02577287

Type: Neutral
Formula: C₁₉H₂₀ClNO₅

SMILES:

Clc1ccc(OC(C(OC(C(=O)Nc2ccc(OC)cc2)C)=O)C)cc1

InChI:

InChI=1/C19H20ClNO5/c1-12(18(22)21-15-6-10-16(24-3)11-7-15)26-19(23)13(2)25-17-8-4-14(20)5-9-17/h4-13H,1-3H3,(H,21,22)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.296 kcal/mol

Physical Properties
Molecular Weight: 377.824 g/mol	logS: -5.27895	SlogP: 3.6863	Reactive groups: 0

Topological Properties
Globularity: 0.038065	Sterimol/B1: 2.17869	Sterimol/B2: 2.45286	Sterimol/B3: 4.84915
Sterimol/B4: 6.04563	Sterimol/L: 22.5549

Surface and Volume Properties
Accessible surface: 668.238	Positive charged surface: 379.336	Negative charged surface: 288.903	Volume: 347
Hydrophobic surface: 545.575	Hydrophilic surface: 122.663

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.