MMsINC Database Search


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MMsINC code: MMs02236624

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C)C

InChI:

InChI=1/C18H26N2O5/c1-12(20-17(23)25-18(3,4)5)15(21)19-13(2)16(22)24-11-14-9-7-6-8-10-14/h6-10,12-13H,11H2,1-5H3,(H,19,21)(H,20,23)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1193 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -3.82462	SlogP: 2.4141	Reactive groups: 0

Topological Properties
Globularity: 0.035379	Sterimol/B1: 1.969	Sterimol/B2: 2.78532	Sterimol/B3: 4.37169
Sterimol/B4: 5.95476	Sterimol/L: 21.5775

Surface and Volume Properties
Accessible surface: 670.707	Positive charged surface: 432.318	Negative charged surface: 238.389	Volume: 347.125
Hydrophobic surface: 468.144	Hydrophilic surface: 202.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.