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MMsINC code: MMs00447553

Type: Ionized
Formula: C₁₈H₁₉N₂O₄-

SMILES:

O(CC)c1ccc(NC(=O)NC(Cc2ccccc2)C(=O)[O-])cc1

InChI:

InChI=1/C18H20N2O4/c1-2-24-15-10-8-14(9-11-15)19-18(23)20-16(17(21)22)12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8892 kcal/mol

Physical Properties
Molecular Weight: 327.36 g/mol	logS: -3.89144	SlogP: 1.56797	Reactive groups: 0

Topological Properties
Globularity: 0.0508951	Sterimol/B1: 2.89593	Sterimol/B2: 3.87	Sterimol/B3: 5.20396
Sterimol/B4: 6.46053	Sterimol/L: 17.2054

Surface and Volume Properties
Accessible surface: 601.388	Positive charged surface: 360.457	Negative charged surface: 240.931	Volume: 315.25
Hydrophobic surface: 450.006	Hydrophilic surface: 151.382

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

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Parent related molecule:

MMs00447552
AURORAFEINCHEMIE-ZINC00543148