MMsINC Database Search


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MMsINC code: MMs01277127

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(CC(=O)NCC(OCC(=O)Nc1ccccc1C(=O)C)=O)c1ccccc1

InChI:

InChI=1/C20H20N2O6/c1-14(23)16-9-5-6-10-17(16)22-19(25)13-28-20(26)11-21-18(24)12-27-15-7-3-2-4-8-15/h2-10H,11-13H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.07 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.3247	SlogP: 1.5661	Reactive groups: 1

Topological Properties
Globularity: 0.00940245	Sterimol/B1: 2.50853	Sterimol/B2: 2.57474	Sterimol/B3: 3.7305
Sterimol/B4: 7.47477	Sterimol/L: 23.0894

Surface and Volume Properties
Accessible surface: 697.145	Positive charged surface: 414.782	Negative charged surface: 282.363	Volume: 356.5
Hydrophobic surface: 520.184	Hydrophilic surface: 176.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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.