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MMsINC code: MMs00845529

Type: Ionized
Formula: C₁₇H₁₀O₇-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.773 kcal/mol

Physical Properties
Molecular Weight: 326.26 g/mol	logS: -4.85191	SlogP: -0.8446	Reactive groups: 0

Topological Properties
Globularity: 0.0114412	Sterimol/B1: 2.60348	Sterimol/B2: 2.83906	Sterimol/B3: 3.06337
Sterimol/B4: 5.88531	Sterimol/L: 19.4049

Surface and Volume Properties
Accessible surface: 542.362	Positive charged surface: 244.118	Negative charged surface: 287.335	Volume: 278.625
Hydrophobic surface: 287.414	Hydrophilic surface: 254.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 4	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:

MMs00845528
CHEMDIV-ZINC00243910