MMsINC Database Search


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MMsINC code: MMs03724223

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O1C(=O)C(C(CC)c2ccccc2)=C(O)C=C1CCc1ccccc1

InChI:

InChI=1/C22H22O3/c1-2-19(17-11-7-4-8-12-17)21-20(23)15-18(25-22(21)24)14-13-16-9-5-3-6-10-16/h3-12,15,19,23H,2,13-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3277 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -5.79972	SlogP: 5.06577	Reactive groups: 0

Topological Properties
Globularity: 0.102192	Sterimol/B1: 2.19837	Sterimol/B2: 4.024	Sterimol/B3: 4.46245
Sterimol/B4: 8.82522	Sterimol/L: 16.7863

Surface and Volume Properties
Accessible surface: 610.648	Positive charged surface: 357.874	Negative charged surface: 252.774	Volume: 338.375
Hydrophobic surface: 516.455	Hydrophilic surface: 94.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.