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BACHEM-ZINC02244302

MMsINC code: MMs00482803

Type: Ionized
Formula: C₁₉H₁₅NO₆-2

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C19H17NO6/c21-17(22)9-16(18(23)24)20-19(25)26-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2,(H,20,25)(H,21,22)(H,23,24)/p-2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.585 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 353.33 g/mol	logS: -4.48714	SlogP: -0.2164	Reactive groups: 0

Topological Properties
Globularity: 0.0377019	Sterimol/B1: 3.25609	Sterimol/B2: 3.54625	Sterimol/B3: 3.78904
Sterimol/B4: 7.74971	Sterimol/L: 15.8386

Surface and Volume Properties
Accessible surface: 592.821	Positive charged surface: 275.115	Negative charged surface: 306.989	Volume: 316.75
Hydrophobic surface: 374.352	Hydrophilic surface: 218.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs00482802
BACHEM-ZINC02244302