MMsINC Database Search


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MMsINC code: MMs00173189

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

o1cccc1C(=O)Nc1ccc(NC(=O)c2c(OC)cccc2OC)cc1C

InChI:

InChI=1/C21H20N2O5/c1-13-12-14(9-10-15(13)23-20(24)18-8-5-11-28-18)22-21(25)19-16(26-2)6-4-7-17(19)27-3/h4-12H,1-3H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.489 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.33766	SlogP: 4.10982	Reactive groups: 0

Topological Properties
Globularity: 0.0615696	Sterimol/B1: 2.5059	Sterimol/B2: 3.26344	Sterimol/B3: 6.0774
Sterimol/B4: 8.1567	Sterimol/L: 19.617

Surface and Volume Properties
Accessible surface: 671.113	Positive charged surface: 434.505	Negative charged surface: 236.607	Volume: 354.875
Hydrophobic surface: 580.951	Hydrophilic surface: 90.162

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.