MMsINC Database Search


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MMsINC code: MMs01247223

Type: Neutral
Formula: C₁₉H₂₀ClNO₅

SMILES:

Clc1cc(NC(=O)C(OC(=O)c2ccc(OCC)cc2)C)c(OC)cc1

InChI:

InChI=1/C19H20ClNO5/c1-4-25-15-8-5-13(6-9-15)19(23)26-12(2)18(22)21-16-11-14(20)7-10-17(16)24-3/h5-12H,4H2,1-3H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.315 kcal/mol

Physical Properties
Molecular Weight: 377.824 g/mol	logS: -5.25251	SlogP: 3.9313	Reactive groups: 0

Topological Properties
Globularity: 0.0428415	Sterimol/B1: 3.44722	Sterimol/B2: 4.80635	Sterimol/B3: 4.89402
Sterimol/B4: 6.24019	Sterimol/L: 19.6668

Surface and Volume Properties
Accessible surface: 671.987	Positive charged surface: 402.055	Negative charged surface: 269.932	Volume: 345.75
Hydrophobic surface: 550.496	Hydrophilic surface: 121.491

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.