MMsINC Database Search


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MMsINC code: MMs03913559

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1cc(C(=O)c2ccccc2)c(NC(=O)Nc2cc(OC)ccc2OC)cc1

InChI:

InChI=1/C22H19ClN2O4/c1-28-16-9-11-20(29-2)19(13-16)25-22(27)24-18-10-8-15(23)12-17(18)21(26)14-6-4-3-5-7-14/h3-13H,1-2H3,(H2,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.228 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.15991	SlogP: 5.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0727316	Sterimol/B1: 3.43951	Sterimol/B2: 4.33001	Sterimol/B3: 4.44073
Sterimol/B4: 8.41808	Sterimol/L: 15.3547

Surface and Volume Properties
Accessible surface: 674.246	Positive charged surface: 398.787	Negative charged surface: 275.459	Volume: 371.125
Hydrophobic surface: 591	Hydrophilic surface: 83.246

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.