MMsINC Database Search


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MMsINC code: MMs01580155

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(ccc1)CNC(=O)COC(=O)c1ncccc1

InChI:

InChI=1/C16H16N2O4/c1-21-13-6-4-5-12(9-13)10-18-15(19)11-22-16(20)14-7-2-3-8-17-14/h2-9H,10-11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7479 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -2.65224	SlogP: 1.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0368451	Sterimol/B1: 2.17494	Sterimol/B2: 2.43522	Sterimol/B3: 4.68455
Sterimol/B4: 5.36565	Sterimol/L: 19.5901

Surface and Volume Properties
Accessible surface: 581.75	Positive charged surface: 389.891	Negative charged surface: 191.859	Volume: 286.25
Hydrophobic surface: 452.58	Hydrophilic surface: 129.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.