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MMsINC code: MMs01073935

Type: Ionized
Formula: C₁₈H₁₇N₂O₄-

SMILES:

O=C(Nc1ccccc1C(=O)[O-])c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C18H18N2O4/c1-11(2)16(21)19-13-9-7-12(8-10-13)17(22)20-15-6-4-3-5-14(15)18(23)24/h3-11H,1-2H3,(H,19,21)(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8326 kcal/mol

Physical Properties
Molecular Weight: 325.344 g/mol	logS: -4.19771	SlogP: 1.8969	Reactive groups: 0

Topological Properties
Globularity: 0.0210881	Sterimol/B1: 2.54349	Sterimol/B2: 4.18056	Sterimol/B3: 4.19504
Sterimol/B4: 5.61253	Sterimol/L: 19.0634

Surface and Volume Properties
Accessible surface: 579.23	Positive charged surface: 317.668	Negative charged surface: 261.562	Volume: 309.375
Hydrophobic surface: 401.164	Hydrophilic surface: 178.066

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01073934
CHEMSTAR-ZINC00237503