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MMsINC code: MMs00849744

Type: Neutral
Formula: C₁₈H₁₅NO₆

SMILES:

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

InChI:

InChI=1/C18H15NO6/c20-14-8-11(6-7-12(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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9071 kcal/mol

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

Topological Properties
Globularity: 0.051891	Sterimol/B1: 2.21235	Sterimol/B2: 3.265	Sterimol/B3: 4.99533
Sterimol/B4: 6.90197	Sterimol/L: 16.8575

Surface and Volume Properties
Accessible surface: 573.367	Positive charged surface: 312.715	Negative charged surface: 260.652	Volume: 299.5
Hydrophobic surface: 338.285	Hydrophilic surface: 235.082

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

MMs00849745
CHEMDIV-ZINC00376877