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MMsINC code: MMs00919247

Type: Ionized
Formula: C₁₉H₁₇N₂O₅-

SMILES:

O(C)c1cc(NC(=O)Cc2c3c([nH]c2C(=O)[O-])cccc3)ccc1OC

InChI:

InChI=1/C19H18N2O5/c1-25-15-8-7-11(9-16(15)26-2)20-17(22)10-13-12-5-3-4-6-14(12)21-18(13)19(23)24/h3-9,21H,10H2,1-2H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.484 kcal/mol

Physical Properties
Molecular Weight: 353.354 g/mol	logS: -4.18977	SlogP: 1.72977	Reactive groups: 0

Topological Properties
Globularity: 0.0548212	Sterimol/B1: 2.3316	Sterimol/B2: 2.58662	Sterimol/B3: 4.86474
Sterimol/B4: 7.59784	Sterimol/L: 17.4767

Surface and Volume Properties
Accessible surface: 590.888	Positive charged surface: 376.445	Negative charged surface: 209	Volume: 323.125
Hydrophobic surface: 455.232	Hydrophilic surface: 135.656

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00919246
CHEMDIV-ZINC03906679