MMsINC Database Search


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MMsINC code: MMs02202375

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)CO)C

InChI:

InChI=1/C17H26N2O4/c1-12(18-16(22)23-17(2,3)4)15(21)19-14(11-20)10-13-8-6-5-7-9-13/h5-9,12,14,20H,10-11H2,1-4H3,(H,18,22)(H,19,21)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0439 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -2.94817	SlogP: 1.61937	Reactive groups: 0

Topological Properties
Globularity: 0.0686229	Sterimol/B1: 2.54825	Sterimol/B2: 4.30349	Sterimol/B3: 4.40678
Sterimol/B4: 7.06	Sterimol/L: 16.1929

Surface and Volume Properties
Accessible surface: 599.211	Positive charged surface: 406.279	Negative charged surface: 192.932	Volume: 328.75
Hydrophobic surface: 419.35	Hydrophilic surface: 179.861

Pharmacophoric Properties
Hydrogen bond donors: 3	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.