MMsINC Database Search


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MMsINC code: MMs00343862

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₅

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc(NC(=O)c2occc2)ccc1OC

InChI:

InChI=1/C21H19ClN2O5/c1-3-28-17-8-6-13(11-15(17)22)20(25)24-16-12-14(7-9-18(16)27-2)23-21(26)19-5-4-10-29-19/h4-12H,3H2,1-2H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.13 kcal/mol

Physical Properties
Molecular Weight: 414.845 g/mol	logS: -6.23869	SlogP: 4.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0117093	Sterimol/B1: 2.8999	Sterimol/B2: 3.41646	Sterimol/B3: 4.72043
Sterimol/B4: 8.76398	Sterimol/L: 21.2248

Surface and Volume Properties
Accessible surface: 702.724	Positive charged surface: 407.21	Negative charged surface: 295.514	Volume: 370.875
Hydrophobic surface: 582.842	Hydrophilic surface: 119.882

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.