MMsINC Database Search


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MMsINC code: MMs00168810

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCc3ccccc3)=C2O)cc1OC

InChI:

InChI=1/C20H20N2O5/c1-26-15-10-13-14(11-16(15)27-2)22-20(25)17(18(13)23)19(24)21-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,21,24)(H2,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7827 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.00156	SlogP: 2.28387	Reactive groups: 0

Topological Properties
Globularity: 0.020971	Sterimol/B1: 2.29221	Sterimol/B2: 3.00282	Sterimol/B3: 4.02709
Sterimol/B4: 8.55817	Sterimol/L: 20.4769

Surface and Volume Properties
Accessible surface: 645.573	Positive charged surface: 437.448	Negative charged surface: 208.125	Volume: 341.875
Hydrophobic surface: 490.204	Hydrophilic surface: 155.369

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.