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MMsINC code: MMs02142294

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C#N)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H16N2O3/c19-12-13-6-8-16(9-7-13)20-17(21)10-15(11-18(22)23)14-4-2-1-3-5-14/h1-9,15H,10-11H2,(H,20,21)(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9179 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.66196	SlogP: 1.81068	Reactive groups: 0

Topological Properties
Globularity: 0.138061	Sterimol/B1: 2.54373	Sterimol/B2: 3.55056	Sterimol/B3: 4.10991
Sterimol/B4: 8.54574	Sterimol/L: 16.4519

Surface and Volume Properties
Accessible surface: 564.596	Positive charged surface: 287.94	Negative charged surface: 276.656	Volume: 297.75
Hydrophobic surface: 362.788	Hydrophilic surface: 201.808

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02142293
MAYBRIDGE-ZINC00153147