MMsINC Database Search


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MMsINC code: MMs00787999

Type: Ionized
Formula: C₂₁H₁₉N₂O₅-

SMILES:

O=C1N(CC(=O)[O-])C(=O)c2c1cc(NC(=O)c1ccc(cc1)C(C)(C)C)cc2

InChI:

InChI=1/C21H20N2O5/c1-21(2,3)13-6-4-12(5-7-13)18(26)22-14-8-9-15-16(10-14)20(28)23(19(15)27)11-17(24)25/h4-10H,11H2,1-3H3,(H,22,26)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6241 kcal/mol

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -6.18059	SlogP: 1.5823	Reactive groups: 0

Topological Properties
Globularity: 0.0258091	Sterimol/B1: 2.52692	Sterimol/B2: 2.68857	Sterimol/B3: 4.39068
Sterimol/B4: 5.83977	Sterimol/L: 20.8128

Surface and Volume Properties
Accessible surface: 641.866	Positive charged surface: 349.342	Negative charged surface: 292.525	Volume: 351.875
Hydrophobic surface: 391.574	Hydrophilic surface: 250.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00787998
CHEMBRIDGE-ZINC04808848