MMsINC Database Search


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MMsINC code: MMs03336944

Type: Neutral
Formula: C₂₂H₃₄O₂

SMILES:

O(C(=O)C1(C2CC=C3C(CCC(=C3)C(C)C)C2(CCC1)C)C)CC

InChI:

InChI=1/C22H34O2/c1-6-24-20(23)22(5)13-7-12-21(4)18-10-8-16(15(2)3)14-17(18)9-11-19(21)22/h9,14-15,18-19H,6-8,10-13H2,1-5H3/t18-,19+,21+,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6773 kcal/mol

Physical Properties
Molecular Weight: 330.512 g/mol	logS: -6.30219	SlogP: 5.6847	Reactive groups: 0

Topological Properties
Globularity: 0.0938106	Sterimol/B1: 2.5846	Sterimol/B2: 2.96375	Sterimol/B3: 4.39266
Sterimol/B4: 6.3285	Sterimol/L: 17.7925

Surface and Volume Properties
Accessible surface: 592.34	Positive charged surface: 431.341	Negative charged surface: 160.999	Volume: 358
Hydrophobic surface: 470.938	Hydrophilic surface: 121.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.