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MMsINC code: MMs03127742

Type: Neutral
Formula: C₂₁H₁₂O₇

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6481 kcal/mol

Physical Properties
Molecular Weight: 376.32 g/mol	logS: -5.21926	SlogP: 3.6755	Reactive groups: 0

Topological Properties
Globularity: 0.225803	Sterimol/B1: 2.50997	Sterimol/B2: 6.16791	Sterimol/B3: 6.72773
Sterimol/B4: 6.74667	Sterimol/L: 13.2649

Surface and Volume Properties
Accessible surface: 567.664	Positive charged surface: 293.02	Negative charged surface: 274.644	Volume: 315.375
Hydrophobic surface: 316.519	Hydrophilic surface: 251.145

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03127743
PUBCHEM-ZINC04521303