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MMsINC code: MMs02243478

Type: Ionized
Formula: C₂₃H₁₇N₂O₃-

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C23H18N2O3/c26-22-18(13-12-16-9-6-14-24-21(16)22)20(15-7-2-1-3-8-15)25-19-11-5-4-10-17(19)23(27)28/h1-14,20,25-26H,(H,27,28)/p-1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7102 kcal/mol

Physical Properties
Molecular Weight: 369.4 g/mol	logS: -5.17358	SlogP: 3.6009	Reactive groups: 0

Topological Properties
Globularity: 0.175745	Sterimol/B1: 2.46842	Sterimol/B2: 3.17641	Sterimol/B3: 5.2994
Sterimol/B4: 9.86261	Sterimol/L: 16.3924

Surface and Volume Properties
Accessible surface: 606.928	Positive charged surface: 334.546	Negative charged surface: 267.65	Volume: 351.75
Hydrophobic surface: 488.413	Hydrophilic surface: 118.515

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

search links for this molecule:

Parent related molecule:

MMs02243477
NCID-ZINC01587767