MMsINC Database Search


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MMsINC code: MMs00255843

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O=C(C)c1cc2c(cc1CC)C(CCC2(C)C)(C)C

InChI:

InChI=1/C18H26O/c1-7-13-10-15-16(11-14(13)12(2)19)18(5,6)9-8-17(15,3)4/h10-11H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.179 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.62341	SlogP: 4.80057	Reactive groups: 0

Topological Properties
Globularity: 0.162189	Sterimol/B1: 2.85916	Sterimol/B2: 2.91955	Sterimol/B3: 4.44216
Sterimol/B4: 6.81628	Sterimol/L: 11.5596

Surface and Volume Properties
Accessible surface: 493.635	Positive charged surface: 330.181	Negative charged surface: 163.453	Volume: 286.5
Hydrophobic surface: 378.912	Hydrophilic surface: 114.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.