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MMsINC code: MMs00708303

Type: Ionized
Formula: C₁₇H₁₆NO₅-

SMILES:

O(CCC)c1cc(ccc1)C(=O)Nc1ccc(O)cc1C(=O)[O-]

InChI:

InChI=1/C17H17NO5/c1-2-8-23-13-5-3-4-11(9-13)16(20)18-15-7-6-12(19)10-14(15)17(21)22/h3-7,9-10,19H,2,8H2,1H3,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2655 kcal/mol

Physical Properties
Molecular Weight: 314.317 g/mol	logS: -3.80213	SlogP: 1.7968	Reactive groups: 0

Topological Properties
Globularity: 0.014612	Sterimol/B1: 2.44608	Sterimol/B2: 3.17134	Sterimol/B3: 3.91136
Sterimol/B4: 5.31283	Sterimol/L: 19.0526

Surface and Volume Properties
Accessible surface: 558.631	Positive charged surface: 325.756	Negative charged surface: 232.875	Volume: 293.75
Hydrophobic surface: 379.331	Hydrophilic surface: 179.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00708302
CHEMBRIDGE-ZINC02363553