MMsINC Database Search


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MMsINC code: MMs01768018

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O1C=C(Oc2ccccc2OC)C(=O)c2c1cc(OCc1ccccc1)cc2

InChI:

InChI=1/C23H18O5/c1-25-19-9-5-6-10-20(19)28-22-15-27-21-13-17(11-12-18(21)23(22)24)26-14-16-7-3-2-4-8-16/h2-13,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.596 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.16919	SlogP: 5.0361	Reactive groups: 1

Topological Properties
Globularity: 0.059438	Sterimol/B1: 2.26519	Sterimol/B2: 4.16721	Sterimol/B3: 4.35255
Sterimol/B4: 7.19173	Sterimol/L: 19.96

Surface and Volume Properties
Accessible surface: 656.409	Positive charged surface: 384.064	Negative charged surface: 272.345	Volume: 352
Hydrophobic surface: 601.408	Hydrophilic surface: 55.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.