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MMsINC code: MMs01676531

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O=C1N(C(=O)CC1Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C(=O)C

InChI:

InChI=1/C19H16N2O5/c1-11(22)13-3-2-4-15(9-13)21-17(23)10-16(18(21)24)20-14-7-5-12(6-8-14)19(25)26/h2-9,16,20H,10H2,1H3,(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6296 kcal/mol

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.03197	SlogP: 0.9967	Reactive groups: 0

Topological Properties
Globularity: 0.0680456	Sterimol/B1: 2.53118	Sterimol/B2: 3.36495	Sterimol/B3: 3.88093
Sterimol/B4: 8.64504	Sterimol/L: 15.7778

Surface and Volume Properties
Accessible surface: 591.986	Positive charged surface: 293.113	Negative charged surface: 298.873	Volume: 318.375
Hydrophobic surface: 385.307	Hydrophilic surface: 206.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01676530
ENAMINE-ZINC06579833