MMsINC Database Search


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MMsINC code: MMs01992410

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-11-5-3-4-6-15(11)18-16(19)13-7-9-14(10-8-13)22-12(2)17(20)21/h3-10,12H,1-2H3,(H,18,19)(H,20,21)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8878 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.14922	SlogP: 1.76452	Reactive groups: 0

Topological Properties
Globularity: 0.0411556	Sterimol/B1: 2.2938	Sterimol/B2: 3.18524	Sterimol/B3: 3.68039
Sterimol/B4: 6.48159	Sterimol/L: 17.7798

Surface and Volume Properties
Accessible surface: 550.735	Positive charged surface: 290.52	Negative charged surface: 260.215	Volume: 286.375
Hydrophobic surface: 404.698	Hydrophilic surface: 146.037

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

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Parent related molecule:

MMs01992409
IFLAB-ZINC02526679