MMsINC Database Search


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MMsINC code: MMs01263273

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1cc(NC(=O)\C(=C/c2cc(O)ccc2)\C#N)ccc1OC

InChI:

InChI=1/C18H16N2O4/c1-23-16-7-6-14(10-17(16)24-2)20-18(22)13(11-19)8-12-4-3-5-15(21)9-12/h3-10,21H,1-2H3,(H,20,22)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.752 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.98646	SlogP: 2.95508	Reactive groups: 0

Topological Properties
Globularity: 0.0425767	Sterimol/B1: 2.14027	Sterimol/B2: 3.62835	Sterimol/B3: 4.03334
Sterimol/B4: 7.40623	Sterimol/L: 18.2196

Surface and Volume Properties
Accessible surface: 585.249	Positive charged surface: 381.788	Negative charged surface: 203.461	Volume: 304.25
Hydrophobic surface: 424.731	Hydrophilic surface: 160.518

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.