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MMsINC code: MMs02432777

Type: Ionized
Formula: C₂₄H₁₃O₅-

SMILES:

O1C2=CC(=O)C=CC2=C(c2c1cc(O)cc2)c1c2c(ccc1)cccc2C(=O)[O-]

InChI:

InChI=1/C24H14O5/c25-14-7-9-16-20(11-14)29-21-12-15(26)8-10-17(21)23(16)18-5-1-3-13-4-2-6-19(22(13)18)24(27)28/h1-12,25H,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.755 kcal/mol

Physical Properties
Molecular Weight: 381.363 g/mol	logS: -7.47393	SlogP: 2.94329	Reactive groups: 1

Topological Properties
Globularity: 0.286071	Sterimol/B1: 2.55762	Sterimol/B2: 6.14777	Sterimol/B3: 7.02637
Sterimol/B4: 7.5988	Sterimol/L: 13.0901

Surface and Volume Properties
Accessible surface: 563.116	Positive charged surface: 279.983	Negative charged surface: 278.151	Volume: 343
Hydrophobic surface: 414.651	Hydrophilic surface: 148.465

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02432776
NCID-ZINC05048639