MMsINC Database Search


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MMsINC code: MMs02202374

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0331 kcal/mol

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

Topological Properties
Globularity: 0.0685569	Sterimol/B1: 2.54332	Sterimol/B2: 4.30425	Sterimol/B3: 4.40566
Sterimol/B4: 7.05946	Sterimol/L: 16.1946

Surface and Volume Properties
Accessible surface: 603.887	Positive charged surface: 409.421	Negative charged surface: 194.466	Volume: 328.625
Hydrophobic surface: 420.84	Hydrophilic surface: 183.047

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.