MMsINC Database Search


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MMsINC code: MMs00474964

Type: Neutral
Formula: C₂₂H₃₀O₃

SMILES:

O(C(=O)c1ccc(O)cc1)C1CC(C\C=C(/CC\C=C(/C1)\C)\C)(C)C

InChI:

InChI=1/C22H30O3/c1-16-6-5-7-17(2)14-20(15-22(3,4)13-12-16)25-21(24)18-8-10-19(23)11-9-18/h7-12,20,23H,5-6,13-15H2,1-4H3/b16-12+,17-7+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.45 kcal/mol

Physical Properties
Molecular Weight: 342.479 g/mol	logS: -5.12795	SlogP: 5.8005	Reactive groups: 0

Topological Properties
Globularity: 0.0839586	Sterimol/B1: 3.60286	Sterimol/B2: 3.98672	Sterimol/B3: 4.58324
Sterimol/B4: 6.67695	Sterimol/L: 17.2213

Surface and Volume Properties
Accessible surface: 595.546	Positive charged surface: 387.66	Negative charged surface: 207.885	Volume: 359
Hydrophobic surface: 481.602	Hydrophilic surface: 113.944

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: 0

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Ions/Tautomers related molecules: no related molecules available.