MMsINC Database Search


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MMsINC code: MMs02260523

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O(C(=O)C(NC(=O)C(NC(=O)c1ccccc1)C)C(C)C)C

InChI:

InChI=1/C16H22N2O4/c1-10(2)13(16(21)22-4)18-14(19)11(3)17-15(20)12-8-6-5-7-9-12/h5-11,13H,1-4H3,(H,17,20)(H,18,19)/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.235 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -3.16971	SlogP: 1.1187	Reactive groups: 0

Topological Properties
Globularity: 0.0767919	Sterimol/B1: 2.0782	Sterimol/B2: 3.67082	Sterimol/B3: 5.67913
Sterimol/B4: 5.7273	Sterimol/L: 17.9492

Surface and Volume Properties
Accessible surface: 572.576	Positive charged surface: 371.617	Negative charged surface: 200.958	Volume: 302.375
Hydrophobic surface: 431.884	Hydrophilic surface: 140.692

Pharmacophoric Properties
Hydrogen bond donors: 2	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.