MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03851433

Type: Neutral
Formula: C₂₂H₂₄O₃

SMILES:

Oc1ccccc1C1C2(C)C(CC=C1C=C)(C)C(=O)C(C)=C(C)C2=O

InChI:

InChI=1/C22H24O3/c1-6-15-11-12-21(4)19(24)13(2)14(3)20(25)22(21,5)18(15)16-9-7-8-10-17(16)23/h6-11,18,23H,1,12H2,2-5H3/t18-,21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.534 kcal/mol

Physical Properties
Molecular Weight: 336.431 g/mol	logS: -3.86958	SlogP: 4.4927	Reactive groups: 1

Topological Properties
Globularity: 0.366196	Sterimol/B1: 2.75972	Sterimol/B2: 4.48613	Sterimol/B3: 5.81176
Sterimol/B4: 6.15799	Sterimol/L: 12.4035

Surface and Volume Properties
Accessible surface: 529.38	Positive charged surface: 293.657	Negative charged surface: 235.723	Volume: 335.625
Hydrophobic surface: 393.634	Hydrophilic surface: 135.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.