MMsINC Database Search


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MMsINC code: MMs00098953

Type: Ionized
Formula: C₁₉H₂₀NO₄-

SMILES:

O(C)c1ccc(cc1)CC(C(C(=O)[O-])C)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H21NO4/c1-13(19(22)23)17(12-14-8-10-16(24-2)11-9-14)18(21)20-15-6-4-3-5-7-15/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/p-1/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4091 kcal/mol

Physical Properties
Molecular Weight: 326.372 g/mol	logS: -3.56318	SlogP: 1.87857	Reactive groups: 0

Topological Properties
Globularity: 0.0805272	Sterimol/B1: 2.33199	Sterimol/B2: 3.16913	Sterimol/B3: 5.11393
Sterimol/B4: 5.65446	Sterimol/L: 18.864

Surface and Volume Properties
Accessible surface: 581.976	Positive charged surface: 345.422	Negative charged surface: 236.555	Volume: 320.5
Hydrophobic surface: 470.642	Hydrophilic surface: 111.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00098952
ASINEX-ZINC00248017