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MMsINC code: MMs00355911

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCC(O)=O

InChI:

InChI=1/C19H18N2O5/c1-26-15-9-7-13(8-10-15)11-16(19(25)20-12-17(22)23)21-18(24)14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,25)(H,21,24)(H,22,23)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.557 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -4.08907	SlogP: 1.6669	Reactive groups: 0

Topological Properties
Globularity: 0.0683999	Sterimol/B1: 2.39279	Sterimol/B2: 3.71072	Sterimol/B3: 5.47724
Sterimol/B4: 6.88573	Sterimol/L: 18.2973

Surface and Volume Properties
Accessible surface: 613.643	Positive charged surface: 366.799	Negative charged surface: 246.844	Volume: 326.125
Hydrophobic surface: 442.236	Hydrophilic surface: 171.407

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00355912
ASINEX-ZINC04611189