MMsINC Database Search


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MMsINC code: MMs01280676

Type: Neutral
Formula: C₂₂H₂₈N₂O₈

SMILES:

O=C1N(CC(OCc2[nH]c(C(OCC)=O)c(C)c2C(OCC)=O)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C22H28N2O8/c1-4-30-21(28)17-12(3)18(22(29)31-5-2)23-15(17)11-32-16(25)10-24-19(26)13-8-6-7-9-14(13)20(24)27/h13-14,23H,4-11H2,1-3H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1502 kcal/mol

Physical Properties
Molecular Weight: 448.472 g/mol	logS: -3.79253	SlogP: 2.16132	Reactive groups: 1

Topological Properties
Globularity: 0.0456326	Sterimol/B1: 2.54826	Sterimol/B2: 2.80682	Sterimol/B3: 5.20364
Sterimol/B4: 13.8524	Sterimol/L: 18.0302

Surface and Volume Properties
Accessible surface: 778.538	Positive charged surface: 533.039	Negative charged surface: 245.499	Volume: 413.375
Hydrophobic surface: 536.383	Hydrophilic surface: 242.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.