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MMsINC code: MMs02796378

Type: Neutral
Formula: C₂₄H₁₈O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.154 kcal/mol

Physical Properties
Molecular Weight: 402.402 g/mol	logS: -6.38655	SlogP: 4.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0261792	Sterimol/B1: 2.41983	Sterimol/B2: 3.56897	Sterimol/B3: 3.86617
Sterimol/B4: 4.87798	Sterimol/L: 24.2665

Surface and Volume Properties
Accessible surface: 690.756	Positive charged surface: 401.478	Negative charged surface: 289.279	Volume: 371.375
Hydrophobic surface: 518.232	Hydrophilic surface: 172.524

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02796379
PUBCHEM-ZINC01317619