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MMsINC code: MMs03127743

Type: Ionized
Formula: C₂₁H₁₁O₇-

SMILES:

O1C2(c3c(cc(cc3)C(=O)[O-])C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C21H12O7/c22-11-2-5-15-17(8-11)27-18-9-12(23)3-6-16(18)21(15)14-4-1-10(19(24)25)7-13(14)20(26)28-21/h1-9,22-23H,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5736 kcal/mol

Physical Properties
Molecular Weight: 375.312 g/mol	logS: -5.47971	SlogP: 2.3408	Reactive groups: 0

Topological Properties
Globularity: 0.19162	Sterimol/B1: 2.53369	Sterimol/B2: 6.77205	Sterimol/B3: 6.78973
Sterimol/B4: 6.79175	Sterimol/L: 13.4124

Surface and Volume Properties
Accessible surface: 555.498	Positive charged surface: 258.339	Negative charged surface: 297.159	Volume: 316.25
Hydrophobic surface: 317.432	Hydrophilic surface: 238.066

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs03127742
PUBCHEM-ZINC04521303