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MMsINC code: MMs00794721

Type: Ionized
Formula: C₁₉H₁₆NO₇-

SMILES:

O(C(=O)C)c1cc(cc(OC(=O)C)c1)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H17NO7/c1-11(21)26-16-7-15(8-17(9-16)27-12(2)22)18(23)20-10-13-3-5-14(6-4-13)19(24)25/h3-9H,10H2,1-2H3,(H,20,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3333 kcal/mol

Physical Properties
Molecular Weight: 370.337 g/mol	logS: -4.2358	SlogP: 1.0971	Reactive groups: 0

Topological Properties
Globularity: 0.0578275	Sterimol/B1: 2.61502	Sterimol/B2: 3.26972	Sterimol/B3: 4.29478
Sterimol/B4: 9.18976	Sterimol/L: 18.2664

Surface and Volume Properties
Accessible surface: 653.708	Positive charged surface: 342.943	Negative charged surface: 310.765	Volume: 332.875
Hydrophobic surface: 426.113	Hydrophilic surface: 227.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00794720
CHEMBRIDGE-ZINC04831863