MMsINC Database Search


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MMsINC code: MMs02674636

Type: Neutral
Formula: C₁₅H₁₆N₂O₄

SMILES:

O(C)c1ccc(OC)cc1NC(OCc1cccnc1)=O

InChI:

InChI=1/C15H16N2O4/c1-19-12-5-6-14(20-2)13(8-12)17-15(18)21-10-11-4-3-7-16-9-11/h3-9H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7467 kcal/mol

Physical Properties
Molecular Weight: 288.303 g/mol	logS: -2.27431	SlogP: 3.1139	Reactive groups: 0

Topological Properties
Globularity: 0.035071	Sterimol/B1: 2.56104	Sterimol/B2: 3.4762	Sterimol/B3: 3.63682
Sterimol/B4: 8.99203	Sterimol/L: 16.4803

Surface and Volume Properties
Accessible surface: 557.571	Positive charged surface: 424.376	Negative charged surface: 133.195	Volume: 271.875
Hydrophobic surface: 464.719	Hydrophilic surface: 92.852

Pharmacophoric Properties
Hydrogen bond donors: 1	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.