MMsINC Database Search


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MMsINC code: MMs00482637

Type: Ionized
Formula: C₁₉H₁₈NO₆-

SMILES:

O(Cc1ccccc1)C(=O)CC(NC(OCc1ccccc1)=O)C(=O)[O-]

InChI:

InChI=1/C19H19NO6/c21-17(25-12-14-7-3-1-4-8-14)11-16(18(22)23)20-19(24)26-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5645 kcal/mol

Physical Properties
Molecular Weight: 356.354 g/mol	logS: -3.92211	SlogP: 1.6976	Reactive groups: 1

Topological Properties
Globularity: 0.107843	Sterimol/B1: 2.42632	Sterimol/B2: 3.2654	Sterimol/B3: 3.84309
Sterimol/B4: 11.7739	Sterimol/L: 14.2179

Surface and Volume Properties
Accessible surface: 602.855	Positive charged surface: 324.755	Negative charged surface: 278.1	Volume: 332.375
Hydrophobic surface: 436.175	Hydrophilic surface: 166.68

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:

MMs00482636
BACHEM-ZINC01845191