MMsINC Database Search


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MMsINC code: MMs00268072

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC(=O)C)cc2

InChI:

InChI=1/C18H14N2O4/c1-10(21)23-9-8-19-13-6-7-14-16-15(13)17(22)11-4-2-3-5-12(11)18(16)24-20-14/h2-7,19H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.608 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.91239	SlogP: 3.0142	Reactive groups: 0

Topological Properties
Globularity: 0.0399796	Sterimol/B1: 2.42	Sterimol/B2: 3.1622	Sterimol/B3: 4.41824
Sterimol/B4: 8.55204	Sterimol/L: 15.064

Surface and Volume Properties
Accessible surface: 542.854	Positive charged surface: 318.714	Negative charged surface: 218.838	Volume: 288.5
Hydrophobic surface: 423.539	Hydrophilic surface: 119.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.