MMsINC Database Search


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MMsINC code: MMs00055853

Type: Neutral
Formula: C₂₆H₂₀O₃

SMILES:

O1C(C1C(=O)c1ccccc1OCc1ccccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C26H20O3/c27-24(22-12-6-7-13-23(22)28-17-18-8-2-1-3-9-18)26-25(29-26)21-15-14-19-10-4-5-11-20(19)16-21/h1-16,25-26H,17H2/t25-,26+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.272 kcal/mol

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -7.44533	SlogP: 6.1035	Reactive groups: 1

Topological Properties
Globularity: 0.286927	Sterimol/B1: 4.28519	Sterimol/B2: 4.73657	Sterimol/B3: 5.92056
Sterimol/B4: 6.52762	Sterimol/L: 14.5372

Surface and Volume Properties
Accessible surface: 645.864	Positive charged surface: 364.6	Negative charged surface: 273.467	Volume: 377.125
Hydrophobic surface: 600.024	Hydrophilic surface: 45.84

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.