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MMsINC code: MMs02796379

Type: Ionized
Formula: C₂₄H₁₇O₆-

SMILES:

O1c2cc(OCc3ccc(cc3)C(=O)[O-])ccc2C=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C24H18O6/c1-28-19-9-6-16(7-10-19)21-12-18-8-11-20(13-22(18)30-24(21)27)29-14-15-2-4-17(5-3-15)23(25)26/h2-13H,14H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.844 kcal/mol

Physical Properties
Molecular Weight: 401.394 g/mol	logS: -6.647	SlogP: 3.3637	Reactive groups: 0

Topological Properties
Globularity: 0.0243059	Sterimol/B1: 2.54053	Sterimol/B2: 3.61204	Sterimol/B3: 4.37074
Sterimol/B4: 5.15326	Sterimol/L: 24.2891

Surface and Volume Properties
Accessible surface: 694.996	Positive charged surface: 384.768	Negative charged surface: 310.228	Volume: 372
Hydrophobic surface: 529.728	Hydrophilic surface: 165.268

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02796378
PUBCHEM-ZINC01317619