MMsINC Database Search


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MMsINC code: MMs02376522

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

O1c2c(CCC1(C)C)c(c1OC(CCc1c2C)(C)C)C

InChI:

InChI=1/C18H26O2/c1-11-13-7-9-18(5,6)20-16(13)12(2)14-8-10-17(3,4)19-15(11)14/h7-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9967 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -3.8867	SlogP: 4.51058	Reactive groups: 0

Topological Properties
Globularity: 0.095593	Sterimol/B1: 1.969	Sterimol/B2: 2.98823	Sterimol/B3: 3.89396
Sterimol/B4: 7.68923	Sterimol/L: 14.5373

Surface and Volume Properties
Accessible surface: 512.467	Positive charged surface: 366.892	Negative charged surface: 145.575	Volume: 291.25
Hydrophobic surface: 438.938	Hydrophilic surface: 73.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.