MMsINC Database Search


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MMsINC code: MMs02210478

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16N2O3/c1-22-16-10-8-12(11-17(16)23-2)7-9-15(21)18-19-13-5-3-4-6-14(13)20-18/h3-11H,1-2H3,(H,19,20)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.538 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.31579	SlogP: 3.4762	Reactive groups: 1

Topological Properties
Globularity: 0.0449639	Sterimol/B1: 2.1834	Sterimol/B2: 2.8152	Sterimol/B3: 3.815
Sterimol/B4: 7.85317	Sterimol/L: 17.0978

Surface and Volume Properties
Accessible surface: 574.704	Positive charged surface: 390.645	Negative charged surface: 184.059	Volume: 293.875
Hydrophobic surface: 499.369	Hydrophilic surface: 75.335

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.