MMsINC Database Search


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MMsINC code: MMs00910322

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

Oc1ccc(NC(=O)c2ccc(NC(=O)c3ccc(cc3)C(OC)=O)cc2)cc1

InChI:

InChI=1/C22H18N2O5/c1-29-22(28)16-4-2-14(3-5-16)20(26)23-17-8-6-15(7-9-17)21(27)24-18-10-12-19(25)13-11-18/h2-13,25H,1H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.449 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.34464	SlogP: 3.6834	Reactive groups: 0

Topological Properties
Globularity: 0.00782284	Sterimol/B1: 2.25796	Sterimol/B2: 3.49629	Sterimol/B3: 3.67775
Sterimol/B4: 4.57251	Sterimol/L: 24.0782

Surface and Volume Properties
Accessible surface: 676.81	Positive charged surface: 399.694	Negative charged surface: 277.116	Volume: 359.625
Hydrophobic surface: 509.319	Hydrophilic surface: 167.491

Pharmacophoric Properties
Hydrogen bond donors: 3	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.