MMsINC Database Search


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MMsINC code: MMs00023301

Type: Neutral
Formula: C₁₈H₂₈O₂

SMILES:

O(C(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)CC

InChI:

InChI=1/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.197 kcal/mol

Physical Properties
Molecular Weight: 276.42 g/mol	logS: -6.6069	SlogP: 5.2335	Reactive groups: 0

Topological Properties
Globularity: 0.182808	Sterimol/B1: 2.87294	Sterimol/B2: 5.05276	Sterimol/B3: 5.21517
Sterimol/B4: 6.46563	Sterimol/L: 14.6088

Surface and Volume Properties
Accessible surface: 565.033	Positive charged surface: 394.906	Negative charged surface: 170.128	Volume: 309.625
Hydrophobic surface: 402.022	Hydrophilic surface: 163.011

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.