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MMsINC code: MMs01826384

Type: Ionized
Formula: C₁₈H₁₅N₂O₅-

SMILES:

Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC(=O)[O-]

InChI:

InChI=1/C18H16N2O5/c21-14-8-6-12(7-9-14)10-15(18(25)19-11-16(22)23)20-17(24)13-4-2-1-3-5-13/h1-10,21H,11H2,(H,19,25)(H,20,24)(H,22,23)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.328 kcal/mol

Physical Properties
Molecular Weight: 339.327 g/mol	logS: -3.93719	SlogP: 0.0292	Reactive groups: 0

Topological Properties
Globularity: 0.100157	Sterimol/B1: 3.03665	Sterimol/B2: 3.96314	Sterimol/B3: 3.97333
Sterimol/B4: 7.42012	Sterimol/L: 17.1278

Surface and Volume Properties
Accessible surface: 589.69	Positive charged surface: 313.271	Negative charged surface: 276.419	Volume: 311.25
Hydrophobic surface: 387.663	Hydrophilic surface: 202.027

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01826383
IBS-ZINC02296238