MMsINC Database Search


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MMsINC code: MMs02188890

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

Oc1ccc2c(CCC3C(CCCC23C)(CO)C)c1C(C)C

InChI:

InChI=1/C20H30O2/c1-13(2)18-14-6-9-17-19(3,12-21)10-5-11-20(17,4)15(14)7-8-16(18)22/h7-8,13,17,21-22H,5-6,9-12H2,1-4H3/t17-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.933 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -5.49758	SlogP: 4.51817	Reactive groups: 0

Topological Properties
Globularity: 0.136985	Sterimol/B1: 2.44846	Sterimol/B2: 3.22337	Sterimol/B3: 5.09206
Sterimol/B4: 6.05057	Sterimol/L: 13.4836

Surface and Volume Properties
Accessible surface: 519.86	Positive charged surface: 376.243	Negative charged surface: 143.617	Volume: 319.25
Hydrophobic surface: 379.043	Hydrophilic surface: 140.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.