MMsINC Database Search


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MMsINC code: MMs00608333

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccc(NC(=O)C)cc1)CC(C)C)C

InChI:

InChI=1/C16H22N2O4/c1-10(2)9-14(16(21)22-4)18-15(20)12-5-7-13(8-6-12)17-11(3)19/h5-8,10,14H,9H2,1-4H3,(H,17,19)(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4282 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.70805	SlogP: 1.9625	Reactive groups: 0

Topological Properties
Globularity: 0.0533147	Sterimol/B1: 2.25411	Sterimol/B2: 2.91615	Sterimol/B3: 4.9146
Sterimol/B4: 7.68172	Sterimol/L: 17.4911

Surface and Volume Properties
Accessible surface: 578.844	Positive charged surface: 391.854	Negative charged surface: 186.99	Volume: 299.625
Hydrophobic surface: 436.936	Hydrophilic surface: 141.908

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.