MMsINC Database Search


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MMsINC code: MMs00801426

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(O\N=C(\N)/c1cc(ccc1)C)=O)c1ccccc1OC

InChI:

InChI=1/C17H18N2O4/c1-12-6-5-7-13(10-12)17(18)19-23-16(20)11-22-15-9-4-3-8-14(15)21-2/h3-10H,11H2,1-2H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.876 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.52935	SlogP: 2.24612	Reactive groups: 0

Topological Properties
Globularity: 0.00415589	Sterimol/B1: 2.37862	Sterimol/B2: 2.51247	Sterimol/B3: 4.25274
Sterimol/B4: 5.74598	Sterimol/L: 19.2564

Surface and Volume Properties
Accessible surface: 605.564	Positive charged surface: 390.248	Negative charged surface: 215.316	Volume: 299
Hydrophobic surface: 481.842	Hydrophilic surface: 123.722

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.