MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02635050

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(CCO)C)C(C)(C)C

InChI:

InChI=1/C18H30O2/c1-12(8-9-19)13-10-14(17(2,3)4)16(20)15(11-13)18(5,6)7/h10-12,19-20H,8-9H2,1-7H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.056 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -4.98467	SlogP: 4.4731	Reactive groups: 0

Topological Properties
Globularity: 0.170767	Sterimol/B1: 2.31897	Sterimol/B2: 5.37727	Sterimol/B3: 5.51584
Sterimol/B4: 6.42495	Sterimol/L: 13.4156

Surface and Volume Properties
Accessible surface: 543.032	Positive charged surface: 387.492	Negative charged surface: 155.54	Volume: 307.625
Hydrophobic surface: 359.624	Hydrophilic surface: 183.408

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.