MMsINC Database Search


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MMsINC code: MMs03404310

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)C(NC(=O)NCC(OCC)=O)Cc1ccccc1)CC

InChI:

InChI=1/C16H22N2O5/c1-3-22-14(19)11-17-16(21)18-13(15(20)23-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3,(H2,17,18,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7853 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -2.90446	SlogP: 1.02307	Reactive groups: 1

Topological Properties
Globularity: 0.0527561	Sterimol/B1: 3.02951	Sterimol/B2: 3.89549	Sterimol/B3: 5.01464
Sterimol/B4: 8.25719	Sterimol/L: 17.8244

Surface and Volume Properties
Accessible surface: 633.383	Positive charged surface: 422.291	Negative charged surface: 211.092	Volume: 313.5
Hydrophobic surface: 460.946	Hydrophilic surface: 172.437

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.