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IBS-ZINC01814800

MMsINC code: MMs01776649

Type: Tautomer
Formula: C₁₉H₁₈N₂O₅

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCC(O)=O

InChI:

InChI=1/C19H18N2O5/c22-15-8-6-13(7-9-15)12-16(19(26)20-11-10-17(23)24)21-18(25)14-4-2-1-3-5-14/h1-9,12,22H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.131 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.55866	SlogP: 1.754	Reactive groups: 0

Topological Properties
Globularity: 0.0413198	Sterimol/B1: 2.65906	Sterimol/B2: 3.18362	Sterimol/B3: 3.48705
Sterimol/B4: 10.0258	Sterimol/L: 17.4015

Surface and Volume Properties
Accessible surface: 618.293	Positive charged surface: 350.244	Negative charged surface: 268.049	Volume: 327
Hydrophobic surface: 400.214	Hydrophilic surface: 218.079

Pharmacophoric Properties
Hydrogen bond donors: 5	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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Parent related molecule:

MMs01776648
IBS-ZINC01814800