MMsINC Database Search


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MMsINC code: MMs00170216

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₄

SMILES:

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

InChI:

InChI=1/C22H23ClN2O4/c1-12(2)22(27)25-19(13-7-8-17(28-3)18(10-13)29-4)15-11-16(23)14-6-5-9-24-20(14)21(15)26/h5-12,19,26H,1-4H3,(H,25,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.656 kcal/mol

Physical Properties
Molecular Weight: 414.889 g/mol	logS: -4.77145	SlogP: 4.5681	Reactive groups: 0

Topological Properties
Globularity: 0.314745	Sterimol/B1: 2.48875	Sterimol/B2: 4.46554	Sterimol/B3: 5.98391
Sterimol/B4: 11.4286	Sterimol/L: 14.6408

Surface and Volume Properties
Accessible surface: 671.7	Positive charged surface: 449.426	Negative charged surface: 217.223	Volume: 385.125
Hydrophobic surface: 545.26	Hydrophilic surface: 126.44

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.