MMsINC Database Search


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MMsINC code: MMs00521999

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(Nc3ccccc3O)c2ccc1

InChI:

InChI=1/C19H18N2O4/c1-3-25-19(23)13-11-20-18-12(7-6-10-16(18)24-2)17(13)21-14-8-4-5-9-15(14)22/h4-11,22H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.784 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.99111	SlogP: 3.8693	Reactive groups: 0

Topological Properties
Globularity: 0.113949	Sterimol/B1: 2.19687	Sterimol/B2: 3.84014	Sterimol/B3: 4.53027
Sterimol/B4: 10.2828	Sterimol/L: 14.743

Surface and Volume Properties
Accessible surface: 589.29	Positive charged surface: 415.041	Negative charged surface: 171.461	Volume: 317.5
Hydrophobic surface: 465.037	Hydrophilic surface: 124.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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.