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MMsINC code: MMs00482057

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16N2O3/c21-17(12-6-2-1-3-7-12)20-16(18(22)23)10-13-11-19-15-9-5-4-8-14(13)15/h1-9,11,16,19H,10H2,(H,20,21)(H,22,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4306 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.90657	SlogP: 1.25887	Reactive groups: 0

Topological Properties
Globularity: 0.263571	Sterimol/B1: 4.03208	Sterimol/B2: 4.10553	Sterimol/B3: 5.86749
Sterimol/B4: 6.61704	Sterimol/L: 12.4233

Surface and Volume Properties
Accessible surface: 525.265	Positive charged surface: 281.583	Negative charged surface: 240.333	Volume: 291.125
Hydrophobic surface: 371.401	Hydrophilic surface: 153.864

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00482056
BACHEM-ZINC00092732