MMsINC Database Search


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MMsINC code: MMs02391470

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)CC

InChI:

InChI=1/C18H26N2O5/c1-4-24-16(21)11-19-17(22)15(10-13(2)3)20-18(23)25-12-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3,(H,19,22)(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3472 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -4.0752	SlogP: 2.2732	Reactive groups: 1

Topological Properties
Globularity: 0.0385441	Sterimol/B1: 3.27515	Sterimol/B2: 3.30399	Sterimol/B3: 3.63566
Sterimol/B4: 7.75269	Sterimol/L: 21.3867

Surface and Volume Properties
Accessible surface: 674.706	Positive charged surface: 456.388	Negative charged surface: 218.319	Volume: 346
Hydrophobic surface: 483.446	Hydrophilic surface: 191.26

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