MMsINC Database Search


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MMsINC code: MMs01582320

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1cc(NC(=O)\C(=C\c2cc(O)c(OC)cc2)\C#N)ccc1OC

InChI:

InChI=1/C19H18N2O5/c1-24-16-6-4-12(9-15(16)22)8-13(11-20)19(23)21-14-5-7-17(25-2)18(10-14)26-3/h4-10,22H,1-3H3,(H,21,23)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.96 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.03684	SlogP: 2.96368	Reactive groups: 0

Topological Properties
Globularity: 0.0103248	Sterimol/B1: 2.51885	Sterimol/B2: 3.39333	Sterimol/B3: 3.81764
Sterimol/B4: 5.72932	Sterimol/L: 20.4468

Surface and Volume Properties
Accessible surface: 634.221	Positive charged surface: 444.988	Negative charged surface: 189.233	Volume: 330.125
Hydrophobic surface: 470.059	Hydrophilic surface: 164.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.