MMsINC Database Search


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MMsINC code: MMs01989737

Type: Ionized
Formula: C₁₉H₁₇N₂O₄-

SMILES:

O=C(N1CCN(CC1)C(=O)c1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H18N2O4/c22-17(14-6-2-1-3-7-14)20-10-12-21(13-11-20)18(23)15-8-4-5-9-16(15)19(24)25/h1-9H,10-13H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5251 kcal/mol

Physical Properties
Molecular Weight: 337.355 g/mol	logS: -3.63819	SlogP: 0.6483	Reactive groups: 0

Topological Properties
Globularity: 0.139672	Sterimol/B1: 2.39147	Sterimol/B2: 3.96488	Sterimol/B3: 5.23903
Sterimol/B4: 7.07438	Sterimol/L: 14.613

Surface and Volume Properties
Accessible surface: 560.119	Positive charged surface: 315.467	Negative charged surface: 244.652	Volume: 316.75
Hydrophobic surface: 433.594	Hydrophilic surface: 126.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01989736
IFLAB-ZINC02456509