MMsINC Database Search


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MMsINC code: MMs03762631

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1C(=O)C(NC1/C(/NC(=O)c1ccccc1)=C/c1ccccc1O)C

InChI:

InChI=1/C19H18N2O4/c1-12-19(24)25-18(20-12)15(11-14-9-5-6-10-16(14)22)21-17(23)13-7-3-2-4-8-13/h2-12,18,20,22H,1H3,(H,21,23)/b15-11+/t12-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.104 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.04022	SlogP: 2.0241	Reactive groups: 0

Topological Properties
Globularity: 0.0545245	Sterimol/B1: 2.51187	Sterimol/B2: 2.55437	Sterimol/B3: 4.29533
Sterimol/B4: 8.17626	Sterimol/L: 16.3606

Surface and Volume Properties
Accessible surface: 565.001	Positive charged surface: 320.296	Negative charged surface: 244.705	Volume: 313.75
Hydrophobic surface: 410.967	Hydrophilic surface: 154.034

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.