MMsINC Database Search


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MMsINC code: MMs00123696

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)C)ccc1

InChI:

InChI=1/C18H16N2O4/c1-20-14-9-4-3-8-13(14)16(21)15(18(20)23)17(22)19-11-6-5-7-12(10-11)24-2/h3-10,21H,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0166 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.83968	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0156699	Sterimol/B1: 2.17436	Sterimol/B2: 2.25844	Sterimol/B3: 3.40222
Sterimol/B4: 7.44752	Sterimol/L: 17.4312

Surface and Volume Properties
Accessible surface: 555.34	Positive charged surface: 359.039	Negative charged surface: 196.301	Volume: 297.75
Hydrophobic surface: 449.255	Hydrophilic surface: 106.085

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.