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MMsINC code: MMs01728054

Type: Ionized
Formula: C₁₉H₁₅N₂O₅-

SMILES:

O=C1N(C(CCC(=O)Nc2ccccc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N2O5/c22-16(20-12-6-2-1-3-7-12)11-10-15(19(25)26)21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15H,10-11H2,(H,20,22)(H,25,26)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3568 kcal/mol

Physical Properties
Molecular Weight: 351.338 g/mol	logS: -4.27114	SlogP: 0.82	Reactive groups: 0

Topological Properties
Globularity: 0.081668	Sterimol/B1: 3.88109	Sterimol/B2: 3.95652	Sterimol/B3: 4.55506
Sterimol/B4: 7.56569	Sterimol/L: 16.2009

Surface and Volume Properties
Accessible surface: 597.302	Positive charged surface: 296.717	Negative charged surface: 300.585	Volume: 317.375
Hydrophobic surface: 413.037	Hydrophilic surface: 184.265

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

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Parent related molecule:

MMs01728053
FRINTON-ZINC02584479