MMsINC Database Search


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MMsINC code: MMs01128853

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC)c1cc(ccc1O)\C=N\NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C17H18N2O4/c1-3-23-16-9-12(7-8-15(16)20)11-18-19-17(21)13-5-4-6-14(10-13)22-2/h4-11,20H,3H2,1-2H3,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.676 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -3.60417	SlogP: 2.5634	Reactive groups: 0

Topological Properties
Globularity: 0.00462925	Sterimol/B1: 2.38388	Sterimol/B2: 2.41353	Sterimol/B3: 2.57024
Sterimol/B4: 7.49462	Sterimol/L: 20.0371

Surface and Volume Properties
Accessible surface: 603.131	Positive charged surface: 401.42	Negative charged surface: 201.711	Volume: 303.5
Hydrophobic surface: 440.781	Hydrophilic surface: 162.35

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.