MMsINC Database Search


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MMsINC code: MMs01556027

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄

SMILES:

Clc1ccccc1-c1noc(C)c1C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C20H19ClN2O4/c1-11-9-15(12(2)23(11)4)17(24)10-26-20(25)18-13(3)27-22-19(18)14-7-5-6-8-16(14)21/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6946 kcal/mol

Physical Properties
Molecular Weight: 386.835 g/mol	logS: -4.91908	SlogP: 4.65766	Reactive groups: 0

Topological Properties
Globularity: 0.129307	Sterimol/B1: 2.27198	Sterimol/B2: 6.20583	Sterimol/B3: 6.33712
Sterimol/B4: 6.64851	Sterimol/L: 15.8238

Surface and Volume Properties
Accessible surface: 661.033	Positive charged surface: 352.148	Negative charged surface: 308.885	Volume: 355.875
Hydrophobic surface: 572.247	Hydrophilic surface: 88.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.