MMsINC Database Search


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MMsINC code: MMs02574820

Type: Neutral
Formula: C₂₆H₁₈O₃

SMILES:

O1c2c(cccc2)C(=O)C(OCc2c3c(ccc2)cccc3)=C1c1ccccc1

InChI:

InChI=1/C26H18O3/c27-24-22-15-6-7-16-23(22)29-25(19-10-2-1-3-11-19)26(24)28-17-20-13-8-12-18-9-4-5-14-21(18)20/h1-16H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.533 kcal/mol

Physical Properties
Molecular Weight: 378.427 g/mol	logS: -8.28068	SlogP: 6.2669	Reactive groups: 1

Topological Properties
Globularity: 0.139736	Sterimol/B1: 2.38029	Sterimol/B2: 4.2214	Sterimol/B3: 5.27937
Sterimol/B4: 9.28496	Sterimol/L: 16.9975

Surface and Volume Properties
Accessible surface: 642.47	Positive charged surface: 337.802	Negative charged surface: 291.605	Volume: 368
Hydrophobic surface: 607.366	Hydrophilic surface: 35.104

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.