MMsINC Database Search


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MMsINC code: MMs00077405

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

O=C1N(CC(=O)NC(COC)C)C(=O)c2c1cccc2

InChI:

InChI=1/C14H16N2O4/c1-9(8-20-2)15-12(17)7-16-13(18)10-5-3-4-6-11(10)14(16)19/h3-6,9H,7-8H2,1-2H3,(H,15,17)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8535 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.57715	SlogP: 0.4337	Reactive groups: 0

Topological Properties
Globularity: 0.0542647	Sterimol/B1: 1.98694	Sterimol/B2: 2.57609	Sterimol/B3: 4.30835
Sterimol/B4: 6.01039	Sterimol/L: 16.7023

Surface and Volume Properties
Accessible surface: 523.159	Positive charged surface: 353.256	Negative charged surface: 169.903	Volume: 260.375
Hydrophobic surface: 383.639	Hydrophilic surface: 139.52

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.