MMsINC Database Search


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MMsINC code: MMs00322507

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C23H18N2O5/c1-2-30-23(29)15-9-11-16(12-10-15)24-19(26)13-25-21(27)17-7-3-5-14-6-4-8-18(20(14)17)22(25)28/h3-12H,2,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2235 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -6.51798	SlogP: 3.2512	Reactive groups: 0

Topological Properties
Globularity: 0.0716901	Sterimol/B1: 3.82221	Sterimol/B2: 4.44388	Sterimol/B3: 4.78061
Sterimol/B4: 5.31512	Sterimol/L: 20.4583

Surface and Volume Properties
Accessible surface: 664.667	Positive charged surface: 388.654	Negative charged surface: 266.64	Volume: 367.75
Hydrophobic surface: 501.044	Hydrophilic surface: 163.623

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.