MMsINC Database Search


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MMsINC code: MMs03226354

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C1CCC2(C(CCC3C2CCC2(C3CCC2)C)C1(C)C)C

InChI:

InChI=1/C21H34O/c1-19(2)17-8-7-14-15-6-5-11-20(15,3)12-9-16(14)21(17,4)13-10-18(19)22/h14-17H,5-13H2,1-4H3/t14-,15+,16+,17+,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.747 kcal/mol

Physical Properties
Molecular Weight: 302.502 g/mol	logS: -7.54861	SlogP: 5.6244	Reactive groups: 0

Topological Properties
Globularity: 0.313669	Sterimol/B1: 3.34196	Sterimol/B2: 3.79994	Sterimol/B3: 5.08806
Sterimol/B4: 5.52772	Sterimol/L: 12.2531

Surface and Volume Properties
Accessible surface: 488.68	Positive charged surface: 352.896	Negative charged surface: 135.784	Volume: 324.875
Hydrophobic surface: 403.721	Hydrophilic surface: 84.959

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.