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MMsINC code: MMs00845528

Type: Neutral
Formula: C₁₇H₁₂O₇

SMILES:

O(CC(O)=O)c1cc2c(-c3c(cc(OCC(O)=O)cc3)C2=O)cc1

InChI:

InChI=1/C17H12O7/c18-15(19)7-23-9-1-3-11-12-4-2-10(24-8-16(20)21)6-14(12)17(22)13(11)5-9/h1-6H,7-8H2,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4662 kcal/mol

Physical Properties
Molecular Weight: 328.276 g/mol	logS: -4.33101	SlogP: 1.8248	Reactive groups: 0

Topological Properties
Globularity: 0.00373168	Sterimol/B1: 2.37385	Sterimol/B2: 2.37634	Sterimol/B3: 2.78934
Sterimol/B4: 5.92867	Sterimol/L: 20.654

Surface and Volume Properties
Accessible surface: 554.453	Positive charged surface: 299.143	Negative charged surface: 243.386	Volume: 280.75
Hydrophobic surface: 288.409	Hydrophilic surface: 266.044

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00845529
CHEMDIV-ZINC00243910