MMsINC Database Search


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MMsINC code: MMs00200930

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1cc(C(NC(=O)C)c2cc(OC)c(OC)cc2)c(O)c2ncccc12

InChI:

InChI=1/C20H19ClN2O4/c1-11(24)23-18(12-6-7-16(26-2)17(9-12)27-3)14-10-15(21)13-5-4-8-22-19(13)20(14)25/h4-10,18,25H,1-3H3,(H,23,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.928 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -4.36791	SlogP: 3.932	Reactive groups: 0

Topological Properties
Globularity: 0.307577	Sterimol/B1: 2.07269	Sterimol/B2: 3.99878	Sterimol/B3: 5.79738
Sterimol/B4: 10.1773	Sterimol/L: 14.8857

Surface and Volume Properties
Accessible surface: 630.116	Positive charged surface: 409.798	Negative charged surface: 214.541	Volume: 351
Hydrophobic surface: 523.044	Hydrophilic surface: 107.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.