MMsINC Database Search


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MMsINC code: MMs02880736

Type: Neutral
Formula: C₁₈H₂₆N₂O₅

SMILES:

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

InChI:

InChI=1/C18H26N2O5/c1-5-13(2)16(17(22)24-4)19-15(21)11-20(3)18(23)25-12-14-9-7-6-8-10-14/h6-10,13,16H,5,11-12H2,1-4H3,(H,19,21)/t13-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2907 kcal/mol

Physical Properties
Molecular Weight: 350.415 g/mol	logS: -3.32855	SlogP: 2.2253	Reactive groups: 0

Topological Properties
Globularity: 0.0719419	Sterimol/B1: 2.25238	Sterimol/B2: 2.49895	Sterimol/B3: 5.07934
Sterimol/B4: 7.25635	Sterimol/L: 19.4216

Surface and Volume Properties
Accessible surface: 649.702	Positive charged surface: 471.162	Negative charged surface: 178.54	Volume: 346
Hydrophobic surface: 524.638	Hydrophilic surface: 125.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.