MMsINC Database Search


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MMsINC code: MMs02573803

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₄

SMILES:

Clc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2OC)cc1

InChI:

InChI=1/C22H19ClN2O4/c1-28-20-9-5-4-8-19(20)24-21(26)14-29-16-12-10-15(11-13-16)22(27)25-18-7-3-2-6-17(18)23/h2-13H,14H2,1H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.127 kcal/mol

Physical Properties
Molecular Weight: 410.857 g/mol	logS: -6.18635	SlogP: 4.6184	Reactive groups: 0

Topological Properties
Globularity: 0.0120366	Sterimol/B1: 2.3152	Sterimol/B2: 2.45154	Sterimol/B3: 4.59557
Sterimol/B4: 7.838	Sterimol/L: 22.5121

Surface and Volume Properties
Accessible surface: 693.085	Positive charged surface: 394.601	Negative charged surface: 298.484	Volume: 374.5
Hydrophobic surface: 605.263	Hydrophilic surface: 87.822

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.