MMsINC Database Search


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MMsINC code: MMs01959060

Type: Ionized
Formula: C₁₉H₁₉N₂O₆-

SMILES:

O1c2c(OC1)cc1N(C=C(C(=O)N3CCC(CC3)C(=O)[O-])C(=O)c1c2)CC

InChI:

InChI=1/C19H20N2O6/c1-2-20-9-13(18(23)21-5-3-11(4-6-21)19(24)25)17(22)12-7-15-16(8-14(12)20)27-10-26-15/h7-9,11H,2-6,10H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6819 kcal/mol

Physical Properties
Molecular Weight: 371.369 g/mol	logS: -2.96224	SlogP: 0.3103	Reactive groups: 1

Topological Properties
Globularity: 0.0593703	Sterimol/B1: 2.29902	Sterimol/B2: 3.46977	Sterimol/B3: 3.50251
Sterimol/B4: 8.66108	Sterimol/L: 16.1857

Surface and Volume Properties
Accessible surface: 591.256	Positive charged surface: 387.745	Negative charged surface: 203.51	Volume: 330.875
Hydrophobic surface: 370.199	Hydrophilic surface: 221.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01959059
IBS-ZINC06645565