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MMsINC code: MMs01283089

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O=C1N(c2ccccc2C)C(=O)CC1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C19H18N2O4/c1-11-7-8-13(19(24)25)9-14(11)20-15-10-17(22)21(18(15)23)16-6-4-3-5-12(16)2/h3-9,15,20H,10H2,1-2H3,(H,24,25)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.156 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -4.04064	SlogP: 1.41094	Reactive groups: 0

Topological Properties
Globularity: 0.141216	Sterimol/B1: 3.17775	Sterimol/B2: 4.14465	Sterimol/B3: 4.4628
Sterimol/B4: 6.96693	Sterimol/L: 14.8409

Surface and Volume Properties
Accessible surface: 575.977	Positive charged surface: 298.892	Negative charged surface: 277.085	Volume: 317.625
Hydrophobic surface: 429.175	Hydrophilic surface: 146.802

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:

MMs01283088
ENAMINE-ZINC02662394