MMsINC Database Search


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MMsINC code: MMs02557794

Type: Neutral
Formula: C₂₃H₂₁ClN₂O₄

SMILES:

Clc1ccc(NC(=O)c2ccc(OCC(=O)Nc3ccc(OCC)cc3)cc2)cc1

InChI:

InChI=1/C23H21ClN2O4/c1-2-29-20-13-9-18(10-14-20)25-22(27)15-30-21-11-3-16(4-12-21)23(28)26-19-7-5-17(24)6-8-19/h3-14H,2,15H2,1H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.989 kcal/mol

Physical Properties
Molecular Weight: 424.884 g/mol	logS: -6.51356	SlogP: 5.0085	Reactive groups: 0

Topological Properties
Globularity: 0.00931168	Sterimol/B1: 2.81871	Sterimol/B2: 3.11152	Sterimol/B3: 3.86651
Sterimol/B4: 4.74355	Sterimol/L: 27.1058

Surface and Volume Properties
Accessible surface: 741.673	Positive charged surface: 411.682	Negative charged surface: 329.991	Volume: 392.5
Hydrophobic surface: 618.785	Hydrophilic surface: 122.888

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.