MMsINC Database Search


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MMsINC code: MMs00919827

Type: Neutral
Formula: C₁₄H₁₆N₂O₄

SMILES:

o1nc(cc1-c1ccc(O)cc1)C(=O)NC(COC)C

InChI:

InChI=1/C14H16N2O4/c1-9(8-19-2)15-14(18)12-7-13(20-16-12)10-3-5-11(17)6-4-10/h3-7,9,17H,8H2,1-2H3,(H,15,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1396 kcal/mol

Physical Properties
Molecular Weight: 276.292 g/mol	logS: -2.83336	SlogP: 1.8119	Reactive groups: 0

Topological Properties
Globularity: 0.0209629	Sterimol/B1: 2.22734	Sterimol/B2: 2.28922	Sterimol/B3: 4.19215
Sterimol/B4: 5.71478	Sterimol/L: 17.9845

Surface and Volume Properties
Accessible surface: 531.052	Positive charged surface: 350.111	Negative charged surface: 180.941	Volume: 260.375
Hydrophobic surface: 383.062	Hydrophilic surface: 147.99

Pharmacophoric Properties
Hydrogen bond donors: 2	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.