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MMsINC code: MMs00570430

Type: Neutral
Formula: C₁₇H₁₅NO₆

SMILES:

O(C(C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)C)c1ccccc1

InChI:

InChI=1/C17H15NO6/c1-10(24-14-5-3-2-4-6-14)15(19)18-13-8-11(16(20)21)7-12(9-13)17(22)23/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2296 kcal/mol

Physical Properties
Molecular Weight: 329.308 g/mol	logS: -3.6977	SlogP: 2.489	Reactive groups: 0

Topological Properties
Globularity: 0.0244411	Sterimol/B1: 2.51475	Sterimol/B2: 2.9971	Sterimol/B3: 3.99224
Sterimol/B4: 7.34157	Sterimol/L: 17.7401

Surface and Volume Properties
Accessible surface: 575.362	Positive charged surface: 320.27	Negative charged surface: 255.092	Volume: 294.25
Hydrophobic surface: 318.242	Hydrophilic surface: 257.12

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00570431
CHEMBLOCK-ZINC04695743