MMsINC Database Search


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MMsINC code: MMs00811274

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₅

SMILES:

Clc1ccc(OC(C(O\N=C(/N)\c2cc(OC)c(OC)cc2)=O)(C)C)cc1

InChI:

InChI=1/C19H21ClN2O5/c1-19(2,26-14-8-6-13(20)7-9-14)18(23)27-22-17(21)12-5-10-15(24-3)16(11-12)25-4/h5-11H,1-4H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.371 kcal/mol

Physical Properties
Molecular Weight: 392.839 g/mol	logS: -5.49452	SlogP: 3.3783	Reactive groups: 0

Topological Properties
Globularity: 0.0579931	Sterimol/B1: 2.83163	Sterimol/B2: 3.39849	Sterimol/B3: 4.87466
Sterimol/B4: 8.16647	Sterimol/L: 16.8572

Surface and Volume Properties
Accessible surface: 659.988	Positive charged surface: 409.028	Negative charged surface: 250.96	Volume: 355.625
Hydrophobic surface: 523.54	Hydrophilic surface: 136.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.