MMsINC Database Search


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MMsINC code: MMs00587711

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1c2ncc(C(OCC)=O)c(Nc3cc(O)ccc3)c2ccc1

InChI:

InChI=1/C19H18N2O4/c1-3-25-19(23)15-11-20-18-14(8-5-9-16(18)24-2)17(15)21-12-6-4-7-13(22)10-12/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)=119.778 kcal/mol

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

Topological Properties
Globularity: 0.0982936	Sterimol/B1: 2.20995	Sterimol/B2: 3.67139	Sterimol/B3: 4.24657
Sterimol/B4: 11.0992	Sterimol/L: 14.6308

Surface and Volume Properties
Accessible surface: 597.062	Positive charged surface: 425.24	Negative charged surface: 168.856	Volume: 319.875
Hydrophobic surface: 459.072	Hydrophilic surface: 137.99

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.