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MMsINC code: MMs00317279

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

O1C(C(CC1=O)C(=O)Nc1cc(C(O)=O)c(O)cc1)c1ccccc1

InChI:

InChI=1/C18H15NO6/c20-14-7-6-11(8-12(14)18(23)24)19-17(22)13-9-15(21)25-16(13)10-4-2-1-3-5-10/h1-8,13,16,20H,9H2,(H,19,22)(H,23,24)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8105 kcal/mol

Physical Properties
Molecular Weight: 341.319 g/mol	logS: -3.15773	SlogP: 2.4288	Reactive groups: 0

Topological Properties
Globularity: 0.248405	Sterimol/B1: 2.23943	Sterimol/B2: 3.4588	Sterimol/B3: 5.38805
Sterimol/B4: 7.23957	Sterimol/L: 14.3847

Surface and Volume Properties
Accessible surface: 529.639	Positive charged surface: 316.122	Negative charged surface: 213.517	Volume: 301.375
Hydrophobic surface: 311.257	Hydrophilic surface: 218.382

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00317280
ASINEX-ZINC04196334