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MMsINC code: MMs02430685

Type: Neutral
Formula: C₂₁H₁₂O₇

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1ccc(cc1C(O)=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.84 kcal/mol

Physical Properties
Molecular Weight: 376.32 g/mol	logS: -5.305	SlogP: 2.82299	Reactive groups: 1

Topological Properties
Globularity: 0.165802	Sterimol/B1: 2.35046	Sterimol/B2: 4.96314	Sterimol/B3: 6.55108
Sterimol/B4: 7.7162	Sterimol/L: 14.2823

Surface and Volume Properties
Accessible surface: 564.45	Positive charged surface: 302.386	Negative charged surface: 259.542	Volume: 319.625
Hydrophobic surface: 299.845	Hydrophilic surface: 264.605

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02430686
NCID-ZINC05030658