MMsINC Database Search


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MMsINC code: MMs02768983

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

O(C)c1cc2c(CCC3C(CCCC23C)(CO)C)cc1

InChI:

InChI=1/C18H26O2/c1-17(12-19)9-4-10-18(2)15-11-14(20-3)7-5-13(15)6-8-16(17)18/h5,7,11,16,19H,4,6,8-10,12H2,1-3H3/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.217 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -4.719	SlogP: 3.69777	Reactive groups: 0

Topological Properties
Globularity: 0.127266	Sterimol/B1: 2.96124	Sterimol/B2: 3.38927	Sterimol/B3: 4.82816
Sterimol/B4: 5.24492	Sterimol/L: 14.1312

Surface and Volume Properties
Accessible surface: 483.29	Positive charged surface: 359.099	Negative charged surface: 124.191	Volume: 283.625
Hydrophobic surface: 396.958	Hydrophilic surface: 86.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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.