MMsINC Database Search


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MMsINC code: MMs02368852

Type: Neutral
Formula: C₂₀H₂₆N₂O₅

SMILES:

O=C1N(CC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H26N2O5/c1-12(2)10-15(21-19(26)27-20(3,4)5)16(23)11-22-17(24)13-8-6-7-9-14(13)18(22)25/h6-9,12,15H,10-11H2,1-5H3,(H,21,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9574 kcal/mol

Physical Properties
Molecular Weight: 374.437 g/mol	logS: -5.05652	SlogP: 2.7911	Reactive groups: 1

Topological Properties
Globularity: 0.0629606	Sterimol/B1: 2.18161	Sterimol/B2: 3.46365	Sterimol/B3: 5.15192
Sterimol/B4: 7.71624	Sterimol/L: 17.9461

Surface and Volume Properties
Accessible surface: 649.958	Positive charged surface: 402.566	Negative charged surface: 247.392	Volume: 360.125
Hydrophobic surface: 426.216	Hydrophilic surface: 223.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.