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MMsINC code: MMs00958268

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2cc(ccc2n(C)c1C(O)=O)C

InChI:

InChI=1/C21H22N2O5/c1-12-5-7-17-14(9-12)15(20(21(25)26)23(17)2)11-19(24)22-16-10-13(27-3)6-8-18(16)28-4/h5-10H,11H2,1-4H3,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.24 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.29725	SlogP: 3.74249	Reactive groups: 0

Topological Properties
Globularity: 0.172982	Sterimol/B1: 2.02826	Sterimol/B2: 3.63387	Sterimol/B3: 5.60431
Sterimol/B4: 9.86512	Sterimol/L: 14.5588

Surface and Volume Properties
Accessible surface: 658.562	Positive charged surface: 476.87	Negative charged surface: 178.304	Volume: 361.375
Hydrophobic surface: 535.958	Hydrophilic surface: 122.604

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00958269
CHEMDIV-ZINC04821786